GENERAL INFO

Title: 000090751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 16 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: -1220.54492665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3643 0.1027 0.5534 4.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.7914 -141.9174 -168.2952 -9.0678 7.7095 -6.6546

JOB |

Energies

Energy Value Units
SCF Done: -1220.54496073 Eh
Zero-point correction 0.338735 Eh
Thermal correction to Energy 0.360627 Eh
Thermal correction to Enthalpy 0.361571 Eh
Thermal correction to Gibbs Free Energy 0.285804 Eh
Sum of electronic and zero-point Energies -1220.206226 Eh
Sum of electronic and thermal Energies -1220.184334 Eh
Sum of electronic and thermal Enthalpies -1220.183390 Eh
Sum of electronic and thermal Free Energies -1220.259157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3690 -0.0445 0.5228 4.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.3771 -140.9028 -169.5093 -11.2651 5.7482 -2.6733

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