GENERAL INFO

Title: 000138465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72096
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: -515.737915149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1979 0.9149 -0.0038 5.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6005 -71.4434 -71.1836 -9.3859 -0.1849 -0.0335

JOB |

Energies

Energy Value Units
SCF Done: -515.737912959 Eh
Zero-point correction 0.162108 Eh
Thermal correction to Energy 0.173037 Eh
Thermal correction to Enthalpy 0.173981 Eh
Thermal correction to Gibbs Free Energy 0.123945 Eh
Sum of electronic and zero-point Energies -515.575805 Eh
Sum of electronic and thermal Energies -515.564876 Eh
Sum of electronic and thermal Enthalpies -515.563932 Eh
Sum of electronic and thermal Free Energies -515.613968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2204 -0.7762 0.0011 5.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9200 -71.9208 -71.1828 -9.8423 0.0004 0.0030

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