GENERAL INFO

Title: 000097238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63710
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: -685.245202321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.8953 -0.0072 2.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7685 -91.4840 -99.6407 0.0001 -0.0019 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -685.245202321 Eh
Zero-point correction 0.199006 Eh
Thermal correction to Energy 0.211994 Eh
Thermal correction to Enthalpy 0.212938 Eh
Thermal correction to Gibbs Free Energy 0.160509 Eh
Sum of electronic and zero-point Energies -685.046197 Eh
Sum of electronic and thermal Energies -685.033208 Eh
Sum of electronic and thermal Enthalpies -685.032264 Eh
Sum of electronic and thermal Free Energies -685.084694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.8953 0.0072 2.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7685 -91.4305 -99.6407 -0.0001 0.0019 0.0019

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