GENERAL INFO

Title: 000176149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 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: -899.911003944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1855 -0.8760 0.3094 1.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5020 -112.4003 -135.8671 -4.8836 0.2842 -1.8077

JOB |

Energies

Energy Value Units
SCF Done: -899.910945377 Eh
Zero-point correction 0.290446 Eh
Thermal correction to Energy 0.307185 Eh
Thermal correction to Enthalpy 0.308129 Eh
Thermal correction to Gibbs Free Energy 0.243603 Eh
Sum of electronic and zero-point Energies -899.620499 Eh
Sum of electronic and thermal Energies -899.603761 Eh
Sum of electronic and thermal Enthalpies -899.602816 Eh
Sum of electronic and thermal Free Energies -899.667342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1401 0.9491 0.2594 1.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9824 -111.8444 -136.0255 -5.2552 -0.0055 0.3376

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