GENERAL INFO

Title: 000019908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 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: -744.230353526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1553 4.9501 1.2047 5.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5006 -102.0936 -101.9477 12.6884 1.7959 3.8434

JOB |

Energies

Energy Value Units
SCF Done: -744.230342511 Eh
Zero-point correction 0.212433 Eh
Thermal correction to Energy 0.226513 Eh
Thermal correction to Enthalpy 0.227457 Eh
Thermal correction to Gibbs Free Energy 0.169040 Eh
Sum of electronic and zero-point Energies -744.017909 Eh
Sum of electronic and thermal Energies -744.003830 Eh
Sum of electronic and thermal Enthalpies -744.002886 Eh
Sum of electronic and thermal Free Energies -744.061302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5709 -4.9677 -0.3795 5.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4430 -96.8011 -104.2514 13.5331 2.7522 -3.2117

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