GENERAL INFO

Title: 000031630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20067
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: -685.241401445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0157 3.4061 0.0013 9.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7857 -68.4085 -99.4623 -11.9364 -0.0005 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -685.241398648 Eh
Zero-point correction 0.200192 Eh
Thermal correction to Energy 0.212454 Eh
Thermal correction to Enthalpy 0.213398 Eh
Thermal correction to Gibbs Free Energy 0.162049 Eh
Sum of electronic and zero-point Energies -685.041206 Eh
Sum of electronic and thermal Energies -685.028945 Eh
Sum of electronic and thermal Enthalpies -685.028001 Eh
Sum of electronic and thermal Free Energies -685.079350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0706 3.2573 0.0013 9.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0452 -68.1975 -99.4622 -11.3303 -0.0011 0.0036

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