GENERAL INFO

Title: 000221415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO
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: -709.627525504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5643 3.9150 -1.2559 4.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5652 -108.9322 -99.8602 -4.8386 5.6503 3.6982

JOB |

Energies

Energy Value Units
SCF Done: -709.627551551 Eh
Zero-point correction 0.260492 Eh
Thermal correction to Energy 0.275283 Eh
Thermal correction to Enthalpy 0.276228 Eh
Thermal correction to Gibbs Free Energy 0.215298 Eh
Sum of electronic and zero-point Energies -709.367060 Eh
Sum of electronic and thermal Energies -709.352268 Eh
Sum of electronic and thermal Enthalpies -709.351324 Eh
Sum of electronic and thermal Free Energies -709.412254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8380 -3.7218 1.4568 4.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4351 -107.4379 -100.1450 5.5854 -6.3625 3.6865

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