GENERAL INFO

Title: 000136697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69387
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: -977.045998068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5196 -1.4710 0.0001 1.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0893 -116.3395 -155.7663 2.8451 -0.0006 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -977.045997609 Eh
Zero-point correction 0.312085 Eh
Thermal correction to Energy 0.329150 Eh
Thermal correction to Enthalpy 0.330094 Eh
Thermal correction to Gibbs Free Energy 0.267785 Eh
Sum of electronic and zero-point Energies -976.733912 Eh
Sum of electronic and thermal Energies -976.716847 Eh
Sum of electronic and thermal Enthalpies -976.715903 Eh
Sum of electronic and thermal Free Energies -976.778212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5202 1.4707 -0.0001 1.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0912 -116.3441 -155.7663 -2.8444 0.0006 -0.0009

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