GENERAL INFO

Title: 000118169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 15 N 1 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: -1202.43541713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4867 -0.7185 0.1819 0.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3703 -151.3101 -168.1322 4.8415 12.2616 5.4595

JOB |

Energies

Energy Value Units
SCF Done: -1202.43540740 Eh
Zero-point correction 0.320088 Eh
Thermal correction to Energy 0.341799 Eh
Thermal correction to Enthalpy 0.342743 Eh
Thermal correction to Gibbs Free Energy 0.266950 Eh
Sum of electronic and zero-point Energies -1202.115320 Eh
Sum of electronic and thermal Energies -1202.093608 Eh
Sum of electronic and thermal Enthalpies -1202.092664 Eh
Sum of electronic and thermal Free Energies -1202.168457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4874 0.7168 -0.1869 0.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4472 -151.1942 -168.1423 -4.9676 -12.5110 5.3352

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