GENERAL INFO

Title: 000063430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -723.292162221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7143 6.1780 1.9018 6.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6311 -111.4404 -99.2754 4.7812 4.2979 -1.4136

JOB |

Energies

Energy Value Units
SCF Done: -723.292159085 Eh
Zero-point correction 0.205192 Eh
Thermal correction to Energy 0.217764 Eh
Thermal correction to Enthalpy 0.218708 Eh
Thermal correction to Gibbs Free Energy 0.165650 Eh
Sum of electronic and zero-point Energies -723.086967 Eh
Sum of electronic and thermal Energies -723.074395 Eh
Sum of electronic and thermal Enthalpies -723.073451 Eh
Sum of electronic and thermal Free Energies -723.126509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8493 -6.4461 -0.1483 6.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3571 -111.1316 -99.7295 5.0101 -2.3192 -2.9527

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