GENERAL INFO

Title: 000136156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69860
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: -977.042504631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0687 -1.5305 0.0002 2.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0951 -121.1434 -155.7850 -7.8560 0.0012 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -977.042506035 Eh
Zero-point correction 0.312167 Eh
Thermal correction to Energy 0.329260 Eh
Thermal correction to Enthalpy 0.330204 Eh
Thermal correction to Gibbs Free Energy 0.267733 Eh
Sum of electronic and zero-point Energies -976.730339 Eh
Sum of electronic and thermal Energies -976.713246 Eh
Sum of electronic and thermal Enthalpies -976.712302 Eh
Sum of electronic and thermal Free Energies -976.774773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0734 1.5242 -0.0002 2.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0876 -121.1433 -155.7851 7.8428 -0.0010 -0.0032

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