GENERAL INFO

Title: sm0-8bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C7H10NO2
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: -477.516088782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7283 6.5788 0.9456 6.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9996 2.5050 -57.7996 4.1324 3.3756 -0.0248

JOB |

Energies

Energy Value Units
SCF Done: -477.516088782 Eh
Zero-point correction 0.163836 Eh
Thermal correction to Energy 0.174564 Eh
Thermal correction to Enthalpy 0.175508 Eh
Thermal correction to Gibbs Free Energy 0.126044 Eh
Sum of electronic and zero-point Energies -477.352252 Eh
Sum of electronic and thermal Energies -477.341525 Eh
Sum of electronic and thermal Enthalpies -477.340581 Eh
Sum of electronic and thermal Free Energies -477.390045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7283 6.5788 0.9456 6.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9996 2.5050 -57.7996 4.1324 3.3756 -0.0248

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