GENERAL INFO

Title: 000207776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -514.628308509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0388 0.0000 -0.6558 0.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1455 -56.0733 -66.1574 0.0014 -6.8035 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -514.628295266 Eh
Zero-point correction 0.155769 Eh
Thermal correction to Energy 0.164521 Eh
Thermal correction to Enthalpy 0.165465 Eh
Thermal correction to Gibbs Free Energy 0.122749 Eh
Sum of electronic and zero-point Energies -514.472526 Eh
Sum of electronic and thermal Energies -514.463774 Eh
Sum of electronic and thermal Enthalpies -514.462830 Eh
Sum of electronic and thermal Free Energies -514.505546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0159 0.0000 0.6570 0.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0537 -56.0734 -67.2058 0.0000 -6.2118 0.0001

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