GENERAL INFO

Title: 000264167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO2
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: -783.599196495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3139 0.0033 -1.0099 1.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9823 -92.2919 -109.2613 0.7068 -0.7440 7.9568

JOB |

Energies

Energy Value Units
SCF Done: -783.599193603 Eh
Zero-point correction 0.242531 Eh
Thermal correction to Energy 0.257307 Eh
Thermal correction to Enthalpy 0.258251 Eh
Thermal correction to Gibbs Free Energy 0.199538 Eh
Sum of electronic and zero-point Energies -783.356662 Eh
Sum of electronic and thermal Energies -783.341886 Eh
Sum of electronic and thermal Enthalpies -783.340942 Eh
Sum of electronic and thermal Free Energies -783.399656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3476 -0.0394 0.9640 1.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9542 -91.5690 -109.9337 -0.8717 -1.4615 -7.0599

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