GENERAL INFO

Title: 000125559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 2
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: -631.314322008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0402 0.3381 -0.8859 1.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5782 -80.8852 -85.4212 -1.9669 3.6869 -0.2296

JOB |

Energies

Energy Value Units
SCF Done: -631.314321222 Eh
Zero-point correction 0.218973 Eh
Thermal correction to Energy 0.230540 Eh
Thermal correction to Enthalpy 0.231484 Eh
Thermal correction to Gibbs Free Energy 0.181268 Eh
Sum of electronic and zero-point Energies -631.095348 Eh
Sum of electronic and thermal Energies -631.083782 Eh
Sum of electronic and thermal Enthalpies -631.082837 Eh
Sum of electronic and thermal Free Energies -631.133053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0442 0.3605 0.8723 1.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7205 -80.8242 -85.5123 2.1348 3.4294 0.2003

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