GENERAL INFO

Title: 000148496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -685.265418810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5429 -6.5198 -0.0017 7.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3958 -87.8216 -99.4855 1.6556 -0.0075 -0.0159

JOB |

Energies

Energy Value Units
SCF Done: -685.265413176 Eh
Zero-point correction 0.200628 Eh
Thermal correction to Energy 0.212766 Eh
Thermal correction to Enthalpy 0.213710 Eh
Thermal correction to Gibbs Free Energy 0.162851 Eh
Sum of electronic and zero-point Energies -685.064785 Eh
Sum of electronic and thermal Energies -685.052648 Eh
Sum of electronic and thermal Enthalpies -685.051703 Eh
Sum of electronic and thermal Free Energies -685.102563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6550 -6.4575 -0.0017 7.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7903 -88.0780 -99.4855 0.7132 -0.0100 -0.0196

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