GENERAL INFO

Title: 000170633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -631.129423667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3452 -0.9979 -1.6672 3.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2826 -76.1670 -92.9952 -2.8171 -9.4457 1.3124

JOB |

Energies

Energy Value Units
SCF Done: -631.129422893 Eh
Zero-point correction 0.203520 Eh
Thermal correction to Energy 0.216275 Eh
Thermal correction to Enthalpy 0.217219 Eh
Thermal correction to Gibbs Free Energy 0.163222 Eh
Sum of electronic and zero-point Energies -630.925903 Eh
Sum of electronic and thermal Energies -630.913148 Eh
Sum of electronic and thermal Enthalpies -630.912204 Eh
Sum of electronic and thermal Free Energies -630.966201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4479 -1.1579 1.3172 3.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2290 -76.0911 -92.5235 3.6461 -8.5741 2.9106

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