GENERAL INFO

Title: 000183645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 2
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: -799.612861314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9980 2.2165 0.0019 2.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2284 -98.8239 -108.1375 -7.6380 -0.0112 0.0166

JOB |

Energies

Energy Value Units
SCF Done: -799.612862392 Eh
Zero-point correction 0.230115 Eh
Thermal correction to Energy 0.245057 Eh
Thermal correction to Enthalpy 0.246001 Eh
Thermal correction to Gibbs Free Energy 0.187150 Eh
Sum of electronic and zero-point Energies -799.382748 Eh
Sum of electronic and thermal Energies -799.367805 Eh
Sum of electronic and thermal Enthalpies -799.366861 Eh
Sum of electronic and thermal Free Energies -799.425712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0208 2.1957 0.0014 2.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6441 -98.5206 -108.1375 7.3166 0.0018 -0.0028

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