GENERAL INFO

Title: 000042237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31996
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: -783.603522846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4219 -4.0176 0.6692 4.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2163 -96.8687 -110.7534 11.4440 4.1672 3.8160

JOB |

Energies

Energy Value Units
SCF Done: -783.603524791 Eh
Zero-point correction 0.241344 Eh
Thermal correction to Energy 0.256027 Eh
Thermal correction to Enthalpy 0.256971 Eh
Thermal correction to Gibbs Free Energy 0.199291 Eh
Sum of electronic and zero-point Energies -783.362181 Eh
Sum of electronic and thermal Energies -783.347498 Eh
Sum of electronic and thermal Enthalpies -783.346554 Eh
Sum of electronic and thermal Free Energies -783.404233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4606 -3.9941 -0.6688 4.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6326 -96.6863 -110.7532 -10.9187 4.3251 -3.7642

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