GENERAL INFO

Title: 000187801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111263
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: -977.053733774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0214 1.2360 -0.1376 2.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5485 -122.4888 -154.5589 -2.4250 1.0870 1.9005

JOB |

Energies

Energy Value Units
SCF Done: -977.053735713 Eh
Zero-point correction 0.312466 Eh
Thermal correction to Energy 0.329679 Eh
Thermal correction to Enthalpy 0.330623 Eh
Thermal correction to Gibbs Free Energy 0.267318 Eh
Sum of electronic and zero-point Energies -976.741270 Eh
Sum of electronic and thermal Energies -976.724057 Eh
Sum of electronic and thermal Enthalpies -976.723112 Eh
Sum of electronic and thermal Free Energies -976.786418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0232 -1.2310 0.1534 2.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7331 -122.4783 -154.6227 2.3055 -1.0181 1.3444

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