GENERAL INFO

Title: 000043787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 1 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: -743.080848854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7044 3.4381 0.0968 4.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2582 -102.2742 -93.4661 -17.0005 -0.3125 -1.0527

JOB |

Energies

Energy Value Units
SCF Done: -743.080869356 Eh
Zero-point correction 0.188549 Eh
Thermal correction to Energy 0.202657 Eh
Thermal correction to Enthalpy 0.203601 Eh
Thermal correction to Gibbs Free Energy 0.145436 Eh
Sum of electronic and zero-point Energies -742.892321 Eh
Sum of electronic and thermal Energies -742.878213 Eh
Sum of electronic and thermal Enthalpies -742.877269 Eh
Sum of electronic and thermal Free Energies -742.935434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5037 -3.5309 0.6390 4.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3148 -103.7203 -94.1416 -16.5105 2.9331 2.9641

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