GENERAL INFO

Title: 000136157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 15 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: -977.038416869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6564 -1.3692 0.0001 2.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9599 -117.8946 -155.7932 7.3015 -0.0005 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -977.038416833 Eh
Zero-point correction 0.311734 Eh
Thermal correction to Energy 0.328860 Eh
Thermal correction to Enthalpy 0.329804 Eh
Thermal correction to Gibbs Free Energy 0.267293 Eh
Sum of electronic and zero-point Energies -976.726683 Eh
Sum of electronic and thermal Energies -976.709557 Eh
Sum of electronic and thermal Enthalpies -976.708613 Eh
Sum of electronic and thermal Free Energies -976.771124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6578 1.3674 -0.0001 2.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9856 -117.9170 -155.7932 -7.2836 0.0004 -0.0019

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