GENERAL INFO

Title: 000025255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17638
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: -746.505554405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3723 -1.2877 -0.3455 3.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3906 -109.3828 -93.1326 10.7150 2.9824 -5.3451

JOB |

Energies

Energy Value Units
SCF Done: -746.505549979 Eh
Zero-point correction 0.245163 Eh
Thermal correction to Energy 0.259263 Eh
Thermal correction to Enthalpy 0.260207 Eh
Thermal correction to Gibbs Free Energy 0.204161 Eh
Sum of electronic and zero-point Energies -746.260387 Eh
Sum of electronic and thermal Energies -746.246287 Eh
Sum of electronic and thermal Enthalpies -746.245343 Eh
Sum of electronic and thermal Free Energies -746.301389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3718 -1.2883 0.3482 3.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4238 -109.2132 -93.1184 -10.4396 3.0700 5.3067

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