GENERAL INFO

Title: 000150728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -746.469679116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5721 -1.8787 -0.0178 2.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3780 -88.5496 -111.8864 4.5310 0.8232 0.8129

JOB |

Energies

Energy Value Units
SCF Done: -746.469649193 Eh
Zero-point correction 0.244091 Eh
Thermal correction to Energy 0.258206 Eh
Thermal correction to Enthalpy 0.259150 Eh
Thermal correction to Gibbs Free Energy 0.201263 Eh
Sum of electronic and zero-point Energies -746.225558 Eh
Sum of electronic and thermal Energies -746.211443 Eh
Sum of electronic and thermal Enthalpies -746.210499 Eh
Sum of electronic and thermal Free Energies -746.268386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4553 -1.9708 -0.0213 2.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8065 -88.8788 -111.9328 -4.1269 0.0631 -0.1014

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