GENERAL INFO

Title: 000134430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 N 2 O 1
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: -1109.78177609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5062 4.8927 -1.9726 5.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8797 -153.1112 -144.1027 -20.9302 -2.5386 0.6601

JOB |

Energies

Energy Value Units
SCF Done: -1109.78169392 Eh
Zero-point correction 0.372882 Eh
Thermal correction to Energy 0.394703 Eh
Thermal correction to Enthalpy 0.395647 Eh
Thermal correction to Gibbs Free Energy 0.320209 Eh
Sum of electronic and zero-point Energies -1109.408812 Eh
Sum of electronic and thermal Energies -1109.386991 Eh
Sum of electronic and thermal Enthalpies -1109.386047 Eh
Sum of electronic and thermal Free Energies -1109.461485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2208 4.8643 2.0904 5.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8714 -155.1449 -144.0438 20.9344 -1.9145 -1.1938

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