GENERAL INFO

Title: 000044273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28858
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: -823.575162957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7944 2.8164 0.0008 4.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4322 -106.8756 -128.3282 -16.6240 -0.0049 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -823.575159003 Eh
Zero-point correction 0.263307 Eh
Thermal correction to Energy 0.278264 Eh
Thermal correction to Enthalpy 0.279208 Eh
Thermal correction to Gibbs Free Energy 0.221666 Eh
Sum of electronic and zero-point Energies -823.311852 Eh
Sum of electronic and thermal Energies -823.296895 Eh
Sum of electronic and thermal Enthalpies -823.295951 Eh
Sum of electronic and thermal Free Energies -823.353493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8211 2.7800 0.0008 4.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7947 -106.4516 -128.3283 -16.3865 -0.0049 -0.0022

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