GENERAL INFO

Title: 000102673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 24 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: -1415.63799420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0370 0.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5932 -173.2836 -193.7123 -11.7444 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1415.63794304 Eh
Zero-point correction 0.456575 Eh
Thermal correction to Energy 0.483043 Eh
Thermal correction to Enthalpy 0.483987 Eh
Thermal correction to Gibbs Free Energy 0.397139 Eh
Sum of electronic and zero-point Energies -1415.181368 Eh
Sum of electronic and thermal Energies -1415.154900 Eh
Sum of electronic and thermal Enthalpies -1415.153956 Eh
Sum of electronic and thermal Free Energies -1415.240804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0368 0.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5173 -174.3599 -193.7104 12.3329 0.0000 -0.0003

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