GENERAL INFO

Title: 000231548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO2
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: -514.797476633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2443 0.3436 0.0000 0.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9334 -67.5920 -65.1227 12.1452 -0.0009 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -514.797474889 Eh
Zero-point correction 0.154605 Eh
Thermal correction to Energy 0.164671 Eh
Thermal correction to Enthalpy 0.165615 Eh
Thermal correction to Gibbs Free Energy 0.118393 Eh
Sum of electronic and zero-point Energies -514.642870 Eh
Sum of electronic and thermal Energies -514.632804 Eh
Sum of electronic and thermal Enthalpies -514.631860 Eh
Sum of electronic and thermal Free Energies -514.679082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2498 0.3396 0.0000 0.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5178 -67.9558 -65.1227 11.8865 -0.0008 -0.0003

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