GENERAL INFO

Title: 000014860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9090
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: -515.746930772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1026 -0.7915 0.0001 2.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0326 -67.8783 -73.9802 -11.2881 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -515.746929099 Eh
Zero-point correction 0.164317 Eh
Thermal correction to Energy 0.173869 Eh
Thermal correction to Enthalpy 0.174813 Eh
Thermal correction to Gibbs Free Energy 0.129431 Eh
Sum of electronic and zero-point Energies -515.582612 Eh
Sum of electronic and thermal Energies -515.573060 Eh
Sum of electronic and thermal Enthalpies -515.572116 Eh
Sum of electronic and thermal Free Energies -515.617498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0955 -0.8100 0.0001 2.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3455 -68.0691 -73.9800 -11.2440 -0.0002 -0.0001

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