GENERAL INFO

Title: 000026728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -629.905653740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9297 -3.6696 0.0001 4.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1376 -85.2492 -92.0567 9.4905 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -629.905649108 Eh
Zero-point correction 0.183351 Eh
Thermal correction to Energy 0.193772 Eh
Thermal correction to Enthalpy 0.194716 Eh
Thermal correction to Gibbs Free Energy 0.147304 Eh
Sum of electronic and zero-point Energies -629.722298 Eh
Sum of electronic and thermal Energies -629.711877 Eh
Sum of electronic and thermal Enthalpies -629.710933 Eh
Sum of electronic and thermal Free Energies -629.758345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0015 -3.6309 0.0001 4.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4368 -84.7175 -92.0569 9.6271 -0.0001 -0.0003

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