GENERAL INFO

Title: 000143475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 36 H 23 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: -1438.42006136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7147 -0.1161 -0.1588 6.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8641 -200.6001 -205.1597 1.4159 -1.5437 12.1814

JOB |

Energies

Energy Value Units
SCF Done: -1438.42009006 Eh
Zero-point correction 0.468767 Eh
Thermal correction to Energy 0.495936 Eh
Thermal correction to Enthalpy 0.496880 Eh
Thermal correction to Gibbs Free Energy 0.411163 Eh
Sum of electronic and zero-point Energies -1437.951323 Eh
Sum of electronic and thermal Energies -1437.924154 Eh
Sum of electronic and thermal Enthalpies -1437.923210 Eh
Sum of electronic and thermal Free Energies -1438.008927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6289 1.0845 -0.1083 6.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2837 -195.8831 -209.8792 -1.1312 0.3068 -10.3855

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