GENERAL INFO

Title: 000269400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163645
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: -799.621784126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3978 -2.7759 -1.8120 8.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4079 -105.5249 -108.1065 -15.0263 -11.7712 1.1237

JOB |

Energies

Energy Value Units
SCF Done: -799.621765927 Eh
Zero-point correction 0.229987 Eh
Thermal correction to Energy 0.245132 Eh
Thermal correction to Enthalpy 0.246076 Eh
Thermal correction to Gibbs Free Energy 0.185009 Eh
Sum of electronic and zero-point Energies -799.391779 Eh
Sum of electronic and thermal Energies -799.376634 Eh
Sum of electronic and thermal Enthalpies -799.375690 Eh
Sum of electronic and thermal Free Energies -799.436757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4360 -3.2275 0.0089 8.1062

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1832 -104.4978 -108.3644 18.6374 -0.0642 0.0169

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