GENERAL INFO

Title: /Scaling_factors N2O_(opt-freq)_-_MP2-FC_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308347
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: N2O
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: -183.726537125 Eh

alpha-alpha T2 = 0.2879489143e-01 E2 = -0.8443467603e-01
alpha-beta T2 = 0.1429018201e+00 E2 = -0.4339754175e+00
beta-beta T2 = 0.2879489143e-01 E2 = -0.8443467603e-01
ANorm 0.1095669477e+01
E2 -0.6028447696e+00
EUMP2 -0.18432938189487e+03

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.5220 0.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.5747 -15.5747 -19.2771 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -183.726537125 Eh
Zero-point correction 0.010481 Eh
Thermal correction to Energy 0.013202 Eh
Thermal correction to Enthalpy 0.014146 Eh
Thermal correction to Gibbs Free Energy -0.010867 Eh
Sum of electronic and zero-point Energies -184.318901 Eh
Sum of electronic and thermal Energies -184.316180 Eh
Sum of electronic and thermal Enthalpies -184.315236 Eh
Sum of electronic and thermal Free Energies -184.340248 Eh

alpha-alpha T2 = 0.2879489138e-01 E2 = -0.8443467592e-01
alpha-beta T2 = 0.1429018199e+00 E2 = -0.4339754171e+00
beta-beta T2 = 0.2879489138e-01 E2 = -0.8443467592e-01
ANorm 0.1549510634e+01
E2 -0.6028447689e+00
EUMP2 -0.18432938189424e+03

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.5220 0.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.5747 -15.5747 -19.2771 0.0000 0.0000 0.0000

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