GENERAL INFO

Title: /Scaling_factors HCN_(opt-freq)_-_MP2-FC_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308350
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: CHN
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -92.9006488153 Eh

alpha-alpha T2 = 0.1555788671e-01 E2 = -0.4084636651e-01
alpha-beta T2 = 0.8861427395e-01 E2 = -0.2401354982e+00
beta-beta T2 = 0.1555788671e-01 E2 = -0.4084636651e-01
ANorm 0.1058172976e+01
E2 -0.3218282312e+00
EUMP2 -0.93222477046522e+02

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.3121 3.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.0505 -12.0505 -9.5289 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -92.9006488153 Eh
Zero-point correction 0.015743 Eh
Thermal correction to Energy 0.018317 Eh
Thermal correction to Enthalpy 0.019261 Eh
Thermal correction to Gibbs Free Energy -0.003656 Eh
Sum of electronic and zero-point Energies -93.206734 Eh
Sum of electronic and thermal Energies -93.204160 Eh
Sum of electronic and thermal Enthalpies -93.203216 Eh
Sum of electronic and thermal Free Energies -93.226133 Eh

alpha-alpha T2 = 0.1555788673e-01 E2 = -0.4084636654e-01
alpha-beta T2 = 0.8861427403e-01 E2 = -0.2401354983e+00
beta-beta T2 = 0.1555788673e-01 E2 = -0.4084636654e-01
ANorm 0.1496482574e+01
E2 -0.3218282314e+00
EUMP2 -0.93222477046729e+02

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.3121 3.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.0505 -12.0505 -9.5289 0.0000 0.0000 0.0000

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