GENERAL INFO

Title: sm6-8beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C9H12NO2
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: -554.865185558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3985 -1.6763 2.5217 5.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4651 -42.2720 -62.2759 -4.8257 2.5011 2.8727

JOB |

Energies

Energy Value Units
SCF Done: -554.865185558 Eh
Zero-point correction 0.200495 Eh
Thermal correction to Energy 0.212641 Eh
Thermal correction to Enthalpy 0.213585 Eh
Thermal correction to Gibbs Free Energy 0.161235 Eh
Sum of electronic and zero-point Energies -554.664691 Eh
Sum of electronic and thermal Energies -554.652544 Eh
Sum of electronic and thermal Enthalpies -554.651600 Eh
Sum of electronic and thermal Free Energies -554.703951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3985 -1.6763 2.5217 5.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4651 -42.2720 -62.2759 -4.8257 2.5011 2.8727

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