GENERAL INFO

Title: 000244292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -669.444038476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8699 -0.1450 -0.0012 1.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9101 -98.5273 -89.3619 -0.4274 -0.0084 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -669.444037405 Eh
Zero-point correction 0.223414 Eh
Thermal correction to Energy 0.237012 Eh
Thermal correction to Enthalpy 0.237956 Eh
Thermal correction to Gibbs Free Energy 0.183834 Eh
Sum of electronic and zero-point Energies -669.220623 Eh
Sum of electronic and thermal Energies -669.207025 Eh
Sum of electronic and thermal Enthalpies -669.206081 Eh
Sum of electronic and thermal Free Energies -669.260203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8705 -0.1373 0.0002 1.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3567 -98.5265 -89.3619 0.3515 -0.0020 0.0007

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