GENERAL INFO

Title: 000102048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 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: -1107.39823250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5386 3.9532 0.2713 3.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9729 -151.8915 -163.6725 -3.7425 -0.9340 -2.4988

JOB |

Energies

Energy Value Units
SCF Done: -1107.39827058 Eh
Zero-point correction 0.329009 Eh
Thermal correction to Energy 0.349368 Eh
Thermal correction to Enthalpy 0.350312 Eh
Thermal correction to Gibbs Free Energy 0.276896 Eh
Sum of electronic and zero-point Energies -1107.069261 Eh
Sum of electronic and thermal Energies -1107.048902 Eh
Sum of electronic and thermal Enthalpies -1107.047958 Eh
Sum of electronic and thermal Free Energies -1107.121374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6966 3.9314 0.2246 3.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3710 -151.2257 -163.6425 -5.4114 0.5501 -3.2349

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