GENERAL INFO

Title: 000122773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -972.084236479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0078 3.2818 0.0055 4.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3145 -58.8147 -125.4261 -9.2785 -0.0415 0.0165

JOB |

Energies

Energy Value Units
SCF Done: -972.084221426 Eh
Zero-point correction 0.256561 Eh
Thermal correction to Energy 0.272741 Eh
Thermal correction to Enthalpy 0.273685 Eh
Thermal correction to Gibbs Free Energy 0.212789 Eh
Sum of electronic and zero-point Energies -971.827661 Eh
Sum of electronic and thermal Energies -971.811480 Eh
Sum of electronic and thermal Enthalpies -971.810536 Eh
Sum of electronic and thermal Free Energies -971.871432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2257 -4.2409 -0.0058 4.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9907 -72.2120 -125.4237 16.9661 0.0444 -0.0039

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