GENERAL INFO

Title: 000163670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1183.68441719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 1.2610 -0.0029 1.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2394 -159.9016 -154.0058 0.0390 17.8896 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -1183.68440740 Eh
Zero-point correction 0.352068 Eh
Thermal correction to Energy 0.375005 Eh
Thermal correction to Enthalpy 0.375949 Eh
Thermal correction to Gibbs Free Energy 0.294617 Eh
Sum of electronic and zero-point Energies -1183.332340 Eh
Sum of electronic and thermal Energies -1183.309402 Eh
Sum of electronic and thermal Enthalpies -1183.308458 Eh
Sum of electronic and thermal Free Energies -1183.389790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0002 1.2610 1.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8806 -154.3637 -159.3127 -17.5653 0.0004 -0.0035

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