GENERAL INFO

Title: 000277811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO3
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: -782.643748851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0731 -0.4973 1.4887 1.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6814 -106.8997 -103.2167 -4.0416 -8.0770 2.2390

JOB |

Energies

Energy Value Units
SCF Done: -782.643724125 Eh
Zero-point correction 0.232716 Eh
Thermal correction to Energy 0.248629 Eh
Thermal correction to Enthalpy 0.249573 Eh
Thermal correction to Gibbs Free Energy 0.187746 Eh
Sum of electronic and zero-point Energies -782.411008 Eh
Sum of electronic and thermal Energies -782.395095 Eh
Sum of electronic and thermal Enthalpies -782.394151 Eh
Sum of electronic and thermal Free Energies -782.455978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0935 -0.7056 -1.3861 1.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4827 -107.2464 -102.5107 3.0888 -8.8158 -1.4618

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