GENERAL INFO

Title: inter_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97921
Program: Gaussian 16 AM64L-G16RevA.03
Author: Naeem, Muhammad Saad
Formula: CH4O3
Calculation type: Geometry optimization Minimum
Method(s): b3lyp
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -266.067353508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0006 -0.2446 -1.0102 2.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9492 -21.4148 -21.6544 3.0926 -2.2498 2.1022

JOB |

Energies

Energy Value Units
SCF Done: -266.067353508 Eh
Zero-point correction 0.060804 Eh
Thermal correction to Energy 0.065516 Eh
Thermal correction to Enthalpy 0.066461 Eh
Thermal correction to Gibbs Free Energy 0.033844 Eh
Sum of electronic and zero-point Energies -266.006550 Eh
Sum of electronic and thermal Energies -266.001837 Eh
Sum of electronic and thermal Enthalpies -266.000893 Eh
Sum of electronic and thermal Free Energies -266.033510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0006 -0.2446 -1.0102 2.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9492 -21.4148 -21.6544 3.0926 -2.2498 2.1022

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