GENERAL INFO

Title: sm1-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338130
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: -554.885081160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0209 4.0379 -1.7139 5.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1358 -32.2204 -62.3873 -0.7421 -4.9392 -8.5257

JOB |

Energies

Energy Value Units
SCF Done: -554.885081160 Eh
Zero-point correction 0.200104 Eh
Thermal correction to Energy 0.212227 Eh
Thermal correction to Enthalpy 0.213171 Eh
Thermal correction to Gibbs Free Energy 0.162005 Eh
Sum of electronic and zero-point Energies -554.684978 Eh
Sum of electronic and thermal Energies -554.672854 Eh
Sum of electronic and thermal Enthalpies -554.671910 Eh
Sum of electronic and thermal Free Energies -554.723076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0209 4.0379 -1.7139 5.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1358 -32.2204 -62.3873 -0.7421 -4.9392 -8.5257

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