GENERAL INFO

Title: 000251966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO
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: -708.392244156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1151 0.6626 0.0413 0.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1974 -88.4906 -102.0678 -0.2665 0.7408 0.0739

JOB |

Energies

Energy Value Units
SCF Done: -708.392272546 Eh
Zero-point correction 0.238213 Eh
Thermal correction to Energy 0.251583 Eh
Thermal correction to Enthalpy 0.252527 Eh
Thermal correction to Gibbs Free Energy 0.198297 Eh
Sum of electronic and zero-point Energies -708.154060 Eh
Sum of electronic and thermal Energies -708.140690 Eh
Sum of electronic and thermal Enthalpies -708.139745 Eh
Sum of electronic and thermal Free Energies -708.193976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0584 -0.6710 0.0208 0.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2465 -88.3376 -102.0516 -0.2792 -0.7857 0.3865

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