GENERAL INFO

Title: 000157396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95073
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: -823.627876865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6021 1.4936 0.0000 1.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0837 -106.1520 -128.3199 -3.6793 0.0007 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -823.627818666 Eh
Zero-point correction 0.265261 Eh
Thermal correction to Energy 0.279925 Eh
Thermal correction to Enthalpy 0.280869 Eh
Thermal correction to Gibbs Free Energy 0.224069 Eh
Sum of electronic and zero-point Energies -823.362558 Eh
Sum of electronic and thermal Energies -823.347894 Eh
Sum of electronic and thermal Enthalpies -823.346949 Eh
Sum of electronic and thermal Free Energies -823.403750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5721 1.5054 0.0000 1.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3162 -105.9520 -128.3188 3.8029 0.0007 -0.0002

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