GENERAL INFO

Title: 000012802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10532
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: -515.778195552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0985 -5.5943 -0.0012 5.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5639 -60.8056 -74.1004 6.9088 0.0144 -0.0079

JOB |

Energies

Energy Value Units
SCF Done: -515.778194413 Eh
Zero-point correction 0.164374 Eh
Thermal correction to Energy 0.174379 Eh
Thermal correction to Enthalpy 0.175323 Eh
Thermal correction to Gibbs Free Energy 0.128544 Eh
Sum of electronic and zero-point Energies -515.613820 Eh
Sum of electronic and thermal Energies -515.603816 Eh
Sum of electronic and thermal Enthalpies -515.602872 Eh
Sum of electronic and thermal Free Energies -515.649650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1133 5.5914 -0.0014 5.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4152 -60.8822 -74.1004 6.4506 -0.0112 0.0146

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