GENERAL INFO

Title: 000135689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68756
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: -972.615171468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2510 -7.8100 0.0000 7.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6443 -146.5833 -137.2171 -7.2814 0.0004 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -972.615195231 Eh
Zero-point correction 0.251049 Eh
Thermal correction to Energy 0.266998 Eh
Thermal correction to Enthalpy 0.267942 Eh
Thermal correction to Gibbs Free Energy 0.207778 Eh
Sum of electronic and zero-point Energies -972.364146 Eh
Sum of electronic and thermal Energies -972.348197 Eh
Sum of electronic and thermal Enthalpies -972.347253 Eh
Sum of electronic and thermal Free Energies -972.407418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7770 -7.7072 0.0000 7.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7632 -144.4385 -137.2169 -9.9282 0.0004 -0.0002

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