GENERAL INFO

Title: 000104777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -744.073775657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1427 2.1395 -0.1359 6.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3924 -86.1587 -107.6368 -9.5755 0.3790 -0.3881

JOB |

Energies

Energy Value Units
SCF Done: -744.073818354 Eh
Zero-point correction 0.200488 Eh
Thermal correction to Energy 0.212651 Eh
Thermal correction to Enthalpy 0.213596 Eh
Thermal correction to Gibbs Free Energy 0.162434 Eh
Sum of electronic and zero-point Energies -743.873331 Eh
Sum of electronic and thermal Energies -743.861167 Eh
Sum of electronic and thermal Enthalpies -743.860223 Eh
Sum of electronic and thermal Free Energies -743.911384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1098 2.2357 0.0029 6.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4464 -86.4488 -107.6407 9.8589 0.0200 0.0035

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