GENERAL INFO

Title: 000151863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 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: -1184.96097692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 1.3574 0.0000 1.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5041 -129.0983 -162.7730 -0.0088 9.5853 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1184.96096258 Eh
Zero-point correction 0.377310 Eh
Thermal correction to Energy 0.400873 Eh
Thermal correction to Enthalpy 0.401818 Eh
Thermal correction to Gibbs Free Energy 0.321303 Eh
Sum of electronic and zero-point Energies -1184.583653 Eh
Sum of electronic and thermal Energies -1184.560089 Eh
Sum of electronic and thermal Enthalpies -1184.559145 Eh
Sum of electronic and thermal Free Energies -1184.639659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.3574 0.0001 1.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2900 -129.2729 -162.9875 0.0013 -9.6912 -0.0004

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