GENERAL INFO

Title: 000264161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO2
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: -707.486526316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6472 -1.2611 0.2728 4.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6495 -91.2755 -95.6590 5.4850 -2.4214 -1.0846

JOB |

Energies

Energy Value Units
SCF Done: -707.486563563 Eh
Zero-point correction 0.229794 Eh
Thermal correction to Energy 0.244205 Eh
Thermal correction to Enthalpy 0.245150 Eh
Thermal correction to Gibbs Free Energy 0.186653 Eh
Sum of electronic and zero-point Energies -707.256769 Eh
Sum of electronic and thermal Energies -707.242358 Eh
Sum of electronic and thermal Enthalpies -707.241414 Eh
Sum of electronic and thermal Free Energies -707.299911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6172 -1.3950 -0.0141 4.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9211 -90.8401 -95.7971 5.9456 -0.3454 0.3918

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