GENERAL INFO

Title: 000291832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O2
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: -800.789105843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9768 1.0867 -1.1256 1.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0129 -92.2169 -107.5832 -1.7930 -7.4969 2.5112

JOB |

Energies

Energy Value Units
SCF Done: -800.789138858 Eh
Zero-point correction 0.252886 Eh
Thermal correction to Energy 0.268861 Eh
Thermal correction to Enthalpy 0.269805 Eh
Thermal correction to Gibbs Free Energy 0.205885 Eh
Sum of electronic and zero-point Energies -800.536252 Eh
Sum of electronic and thermal Energies -800.520278 Eh
Sum of electronic and thermal Enthalpies -800.519334 Eh
Sum of electronic and thermal Free Energies -800.583254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9831 -0.7003 -1.3949 1.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2485 -92.0608 -107.5883 -3.9177 6.7902 1.8609

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