GENERAL INFO

Title: 000121965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92155
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: -685.260817205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4030 -4.9488 0.0020 5.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4818 -86.4512 -99.4626 -4.3774 -0.0069 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -685.260817954 Eh
Zero-point correction 0.200216 Eh
Thermal correction to Energy 0.212469 Eh
Thermal correction to Enthalpy 0.213413 Eh
Thermal correction to Gibbs Free Energy 0.162350 Eh
Sum of electronic and zero-point Energies -685.060602 Eh
Sum of electronic and thermal Energies -685.048349 Eh
Sum of electronic and thermal Enthalpies -685.047405 Eh
Sum of electronic and thermal Free Energies -685.098468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3352 -4.9811 -0.0020 5.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6540 -86.4488 -99.4625 4.2995 -0.0073 -0.0016

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