GENERAL INFO

Title: 000138522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -860.682087405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7279 0.0047 0.0007 6.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8746 -107.3202 -119.3705 -0.0108 0.0011 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -860.682087403 Eh
Zero-point correction 0.262765 Eh
Thermal correction to Energy 0.278213 Eh
Thermal correction to Enthalpy 0.279157 Eh
Thermal correction to Gibbs Free Energy 0.219362 Eh
Sum of electronic and zero-point Energies -860.419322 Eh
Sum of electronic and thermal Energies -860.403874 Eh
Sum of electronic and thermal Enthalpies -860.402930 Eh
Sum of electronic and thermal Free Energies -860.462725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7279 -0.0001 0.0007 6.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9535 -107.3202 -119.3705 -0.0006 -0.0002 -0.0018

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