GENERAL INFO

Title: 000062618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 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: -1338.43850050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -2.2011 0.3857 2.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0923 -162.3925 -188.6521 -0.0009 -0.0014 4.4684

JOB |

Energies

Energy Value Units
SCF Done: -1338.43851261 Eh
Zero-point correction 0.422755 Eh
Thermal correction to Energy 0.448800 Eh
Thermal correction to Enthalpy 0.449744 Eh
Thermal correction to Gibbs Free Energy 0.366151 Eh
Sum of electronic and zero-point Energies -1338.015757 Eh
Sum of electronic and thermal Energies -1337.989712 Eh
Sum of electronic and thermal Enthalpies -1337.988768 Eh
Sum of electronic and thermal Free Energies -1338.072362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.1807 0.4894 2.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0910 -162.2333 -189.0514 -0.0005 -0.0018 3.3139

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