GENERAL INFO

Title: 000092324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60115
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: -972.708736744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3239 0.1163 0.0006 0.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7143 -112.6064 -151.7595 -0.2744 0.0038 0.2154

JOB |

Energies

Energy Value Units
SCF Done: -972.708733843 Eh
Zero-point correction 0.250381 Eh
Thermal correction to Energy 0.265706 Eh
Thermal correction to Enthalpy 0.266650 Eh
Thermal correction to Gibbs Free Energy 0.208078 Eh
Sum of electronic and zero-point Energies -972.458353 Eh
Sum of electronic and thermal Energies -972.443028 Eh
Sum of electronic and thermal Enthalpies -972.442084 Eh
Sum of electronic and thermal Free Energies -972.500656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3244 0.1149 -0.0003 0.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7451 -112.6060 -151.7605 0.2003 -0.0010 -0.1022

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