GENERAL INFO

Title: 000073744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 18 N 2 O 2
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: -1335.97677590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0011 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7254 -166.8525 -195.4839 13.0573 0.0002 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1335.97677622 Eh
Zero-point correction 0.378204 Eh
Thermal correction to Energy 0.402649 Eh
Thermal correction to Enthalpy 0.403593 Eh
Thermal correction to Gibbs Free Energy 0.319962 Eh
Sum of electronic and zero-point Energies -1335.598572 Eh
Sum of electronic and thermal Energies -1335.574128 Eh
Sum of electronic and thermal Enthalpies -1335.573183 Eh
Sum of electronic and thermal Free Energies -1335.656815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0011 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6057 -166.9725 -195.4839 -12.9132 -0.0002 -0.0024

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