GENERAL INFO

Title: 000115230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22 N 2 O 3
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: -1337.41131794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8145 -5.1876 1.1318 5.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2268 -177.8587 -170.1833 -15.3538 7.1784 5.8787

JOB |

Energies

Energy Value Units
SCF Done: -1337.41142883 Eh
Zero-point correction 0.414866 Eh
Thermal correction to Energy 0.441186 Eh
Thermal correction to Enthalpy 0.442130 Eh
Thermal correction to Gibbs Free Energy 0.356794 Eh
Sum of electronic and zero-point Energies -1336.996562 Eh
Sum of electronic and thermal Energies -1336.970243 Eh
Sum of electronic and thermal Enthalpies -1336.969299 Eh
Sum of electronic and thermal Free Energies -1337.054635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2058 5.3643 0.2102 5.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2134 -183.7566 -167.8778 16.8984 -3.0018 4.2438

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