GENERAL INFO

Title: 000267859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O
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: -685.199521578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2489 1.2813 0.0012 1.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3690 -71.4201 -99.7509 4.6481 0.0052 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -685.199539242 Eh
Zero-point correction 0.199114 Eh
Thermal correction to Energy 0.211399 Eh
Thermal correction to Enthalpy 0.212343 Eh
Thermal correction to Gibbs Free Energy 0.161348 Eh
Sum of electronic and zero-point Energies -685.000425 Eh
Sum of electronic and thermal Energies -684.988140 Eh
Sum of electronic and thermal Enthalpies -684.987196 Eh
Sum of electronic and thermal Free Energies -685.038191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3015 1.2278 0.0012 1.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0211 -72.0225 -99.7509 4.6229 0.0052 0.0010

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