GENERAL INFO

Title: 000043315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 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: -783.616095008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2391 1.3597 0.0004 1.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6014 -94.4589 -109.6247 4.7855 0.0033 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -783.616097240 Eh
Zero-point correction 0.242715 Eh
Thermal correction to Energy 0.257865 Eh
Thermal correction to Enthalpy 0.258810 Eh
Thermal correction to Gibbs Free Energy 0.199392 Eh
Sum of electronic and zero-point Energies -783.373382 Eh
Sum of electronic and thermal Energies -783.358232 Eh
Sum of electronic and thermal Enthalpies -783.357288 Eh
Sum of electronic and thermal Free Energies -783.416705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2314 1.3666 -0.0004 1.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1325 -94.3155 -109.6247 -4.6332 0.0027 -0.0017

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