GENERAL INFO

Title: sm1-8bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C8H12NO2
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: -516.832313226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4974 6.5951 0.0680 7.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7871 -22.1985 -56.4304 13.8602 -4.6777 -4.4516

JOB |

Energies

Energy Value Units
SCF Done: -516.832313226 Eh
Zero-point correction 0.192208 Eh
Thermal correction to Energy 0.204730 Eh
Thermal correction to Enthalpy 0.205674 Eh
Thermal correction to Gibbs Free Energy 0.152458 Eh
Sum of electronic and zero-point Energies -516.640105 Eh
Sum of electronic and thermal Energies -516.627584 Eh
Sum of electronic and thermal Enthalpies -516.626640 Eh
Sum of electronic and thermal Free Energies -516.679856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4974 6.5951 0.0680 7.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7871 -22.1985 -56.4304 13.8602 -4.6777 -4.4516

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