GENERAL INFO

Title: /Scaling_factors C2H2_(opt-freq)_-_MP2-FC_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308359
Program: Gaussian 16 EM64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C2H2
Calculation type: Geometry optimization Minimum
Method(s): RMP2-FC
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group D*H NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -76.8443004979 Eh

alpha-alpha T2 = 0.1429622901e-01 E2 = -0.3430289666e-01
alpha-beta T2 = 0.8609818623e-01 E2 = -0.2180860486e+00
beta-beta T2 = 0.1429622901e-01 E2 = -0.3430289666e-01
ANorm 0.1055789110e+01
E2 -0.2866918419e+00
EUMP2 -0.77130992339884e+02

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.0986 -14.0986 -6.6338 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.8443004979 Eh
Zero-point correction 0.026346 Eh
Thermal correction to Energy 0.029244 Eh
Thermal correction to Enthalpy 0.030188 Eh
Thermal correction to Gibbs Free Energy 0.007337 Eh
Sum of electronic and zero-point Energies -77.104646 Eh
Sum of electronic and thermal Energies -77.101748 Eh
Sum of electronic and thermal Enthalpies -77.100804 Eh
Sum of electronic and thermal Free Energies -77.123655 Eh

alpha-alpha T2 = 0.1429622905e-01 E2 = -0.3430289674e-01
alpha-beta T2 = 0.8609818638e-01 E2 = -0.2180860489e+00
beta-beta T2 = 0.1429622905e-01 E2 = -0.3430289674e-01
ANorm 0.1493111278e+01
E2 -0.2866918424e+00
EUMP2 -0.77130992340333e+02

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.0986 -14.0986 -6.6338 0.0000 -0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License