GENERAL INFO

Title: 000028824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 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: -670.364050307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5826 1.6982 1.1023 3.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0318 -85.7478 -96.5101 -4.9057 -5.5782 1.6662

JOB |

Energies

Energy Value Units
SCF Done: -670.364049868 Eh
Zero-point correction 0.233553 Eh
Thermal correction to Energy 0.246125 Eh
Thermal correction to Enthalpy 0.247069 Eh
Thermal correction to Gibbs Free Energy 0.194753 Eh
Sum of electronic and zero-point Energies -670.130497 Eh
Sum of electronic and thermal Energies -670.117925 Eh
Sum of electronic and thermal Enthalpies -670.116981 Eh
Sum of electronic and thermal Free Energies -670.169297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5720 -1.7356 -1.0685 3.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0108 -85.6910 -96.5317 5.0347 5.3713 1.4493

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