GENERAL INFO

Title: 000246471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O2
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: -799.576419003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3479 -0.6525 -1.2181 1.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6534 -104.5050 -99.9530 4.0253 6.4591 0.7094

JOB |

Energies

Energy Value Units
SCF Done: -799.576424303 Eh
Zero-point correction 0.228054 Eh
Thermal correction to Energy 0.243609 Eh
Thermal correction to Enthalpy 0.244554 Eh
Thermal correction to Gibbs Free Energy 0.181538 Eh
Sum of electronic and zero-point Energies -799.348371 Eh
Sum of electronic and thermal Energies -799.332815 Eh
Sum of electronic and thermal Enthalpies -799.331871 Eh
Sum of electronic and thermal Free Energies -799.394887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4286 -1.3569 -0.0739 1.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4919 -98.9885 -104.1897 -8.3138 -1.4579 -0.9884

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