GENERAL INFO

Title: 000068470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 1
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: -515.776636432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6926 -3.0353 0.0621 3.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7571 -68.0088 -73.9611 -7.4612 -0.8295 0.5593

JOB |

Energies

Energy Value Units
SCF Done: -515.776638596 Eh
Zero-point correction 0.164368 Eh
Thermal correction to Energy 0.174029 Eh
Thermal correction to Enthalpy 0.174973 Eh
Thermal correction to Gibbs Free Energy 0.129356 Eh
Sum of electronic and zero-point Energies -515.612271 Eh
Sum of electronic and thermal Energies -515.602610 Eh
Sum of electronic and thermal Enthalpies -515.601665 Eh
Sum of electronic and thermal Free Energies -515.647283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7146 3.0307 -0.0003 3.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7076 -67.9411 -73.9876 -7.1527 0.0174 0.0026

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