GENERAL INFO

Title: 000134830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -724.471048161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5940 -2.5787 0.0017 3.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6081 -90.5665 -105.7398 -10.7253 -0.0099 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -724.471049078 Eh
Zero-point correction 0.226286 Eh
Thermal correction to Energy 0.240159 Eh
Thermal correction to Enthalpy 0.241103 Eh
Thermal correction to Gibbs Free Energy 0.186221 Eh
Sum of electronic and zero-point Energies -724.244763 Eh
Sum of electronic and thermal Energies -724.230891 Eh
Sum of electronic and thermal Enthalpies -724.229946 Eh
Sum of electronic and thermal Free Energies -724.284828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5744 2.5907 0.0017 3.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2560 -90.6751 -105.7399 -10.2399 0.0099 -0.0037

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