GENERAL INFO

Title: 000099561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 N 2 O 2
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: -759.177457417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1004 3.0059 -0.0004 5.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8161 -82.2557 -100.0479 1.8556 0.0033 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -759.177466593 Eh
Zero-point correction 0.180013 Eh
Thermal correction to Energy 0.192475 Eh
Thermal correction to Enthalpy 0.193420 Eh
Thermal correction to Gibbs Free Energy 0.140400 Eh
Sum of electronic and zero-point Energies -758.997454 Eh
Sum of electronic and thermal Energies -758.984991 Eh
Sum of electronic and thermal Enthalpies -758.984047 Eh
Sum of electronic and thermal Free Energies -759.037066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1831 2.8897 0.0004 5.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1254 -82.1282 -100.0477 -2.3240 0.0032 0.0005

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