GENERAL INFO

Title: 000146476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -707.494788263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2713 -2.6702 -0.1144 2.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1989 -87.4042 -98.7121 -9.5563 -0.6930 1.5919

JOB |

Energies

Energy Value Units
SCF Done: -707.494752900 Eh
Zero-point correction 0.230698 Eh
Thermal correction to Energy 0.245038 Eh
Thermal correction to Enthalpy 0.245982 Eh
Thermal correction to Gibbs Free Energy 0.186589 Eh
Sum of electronic and zero-point Energies -707.264055 Eh
Sum of electronic and thermal Energies -707.249715 Eh
Sum of electronic and thermal Enthalpies -707.248771 Eh
Sum of electronic and thermal Free Energies -707.308164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1522 -2.7260 -0.0097 2.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4983 -86.2855 -98.7888 -9.7640 -1.4291 1.5503

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