GENERAL INFO

Title: sm0-0beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: CH4NO
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -170.053783448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2653 -1.4846 -0.0860 1.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.1339 -16.1637 -14.7668 -0.2546 -1.6192 1.4037

JOB |

Energies

Energy Value Units
SCF Done: -170.053783448 Eh
Zero-point correction 0.056484 Eh
Thermal correction to Energy 0.060530 Eh
Thermal correction to Enthalpy 0.061474 Eh
Thermal correction to Gibbs Free Energy 0.031495 Eh
Sum of electronic and zero-point Energies -169.997299 Eh
Sum of electronic and thermal Energies -169.993253 Eh
Sum of electronic and thermal Enthalpies -169.992309 Eh
Sum of electronic and thermal Free Energies -170.022289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2653 -1.4846 -0.0860 1.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.1339 -16.1637 -14.7668 -0.2546 -1.6192 1.4037

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