GENERAL INFO

Title: 000124834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 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: -823.633380812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4028 2.1812 -0.0022 3.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9614 -98.1565 -131.3389 9.0010 -0.0102 -0.0082

JOB |

Energies

Energy Value Units
SCF Done: -823.633397423 Eh
Zero-point correction 0.266661 Eh
Thermal correction to Energy 0.281325 Eh
Thermal correction to Enthalpy 0.282269 Eh
Thermal correction to Gibbs Free Energy 0.225931 Eh
Sum of electronic and zero-point Energies -823.366736 Eh
Sum of electronic and thermal Energies -823.352072 Eh
Sum of electronic and thermal Enthalpies -823.351128 Eh
Sum of electronic and thermal Free Energies -823.407466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4437 -2.1351 0.0022 3.2451

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7986 -98.6491 -131.3388 -8.7307 0.0103 -0.0080

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