GENERAL INFO

Title: 000006817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3337
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: -685.189116603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8515 -7.4708 0.0001 8.9079

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1691 -90.3564 -96.5402 -11.2053 -0.0078 -0.0106

JOB |

Energies

Energy Value Units
SCF Done: -685.189114041 Eh
Zero-point correction 0.197900 Eh
Thermal correction to Energy 0.209445 Eh
Thermal correction to Enthalpy 0.210389 Eh
Thermal correction to Gibbs Free Energy 0.160337 Eh
Sum of electronic and zero-point Energies -684.991214 Eh
Sum of electronic and thermal Energies -684.979669 Eh
Sum of electronic and thermal Enthalpies -684.978725 Eh
Sum of electronic and thermal Free Energies -685.028777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9343 7.4164 -0.0019 8.9079

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5022 -90.8701 -96.5403 -11.6100 0.0095 0.0119

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