GENERAL INFO

Title: 000135694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -972.607032496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2119 5.7949 0.0347 7.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4692 -126.4922 -137.2418 -22.6268 -0.1768 -0.2260

JOB |

Energies

Energy Value Units
SCF Done: -972.607033365 Eh
Zero-point correction 0.250714 Eh
Thermal correction to Energy 0.265888 Eh
Thermal correction to Enthalpy 0.266832 Eh
Thermal correction to Gibbs Free Energy 0.208689 Eh
Sum of electronic and zero-point Energies -972.356319 Eh
Sum of electronic and thermal Energies -972.341146 Eh
Sum of electronic and thermal Enthalpies -972.340202 Eh
Sum of electronic and thermal Free Energies -972.398345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4220 -5.5986 0.0275 7.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6705 -124.1823 -137.2412 -22.1241 0.1627 0.2126

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