GENERAL INFO

Title: 000027701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -709.622129582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3490 -0.6136 -0.4321 3.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5281 -93.0417 -99.0346 -11.6172 -0.0022 2.5487

JOB |

Energies

Energy Value Units
SCF Done: -709.622092455 Eh
Zero-point correction 0.262490 Eh
Thermal correction to Energy 0.276051 Eh
Thermal correction to Enthalpy 0.276995 Eh
Thermal correction to Gibbs Free Energy 0.222507 Eh
Sum of electronic and zero-point Energies -709.359602 Eh
Sum of electronic and thermal Energies -709.346042 Eh
Sum of electronic and thermal Enthalpies -709.345097 Eh
Sum of electronic and thermal Free Energies -709.399585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3412 -0.6953 0.3639 3.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9970 -93.0681 -99.3069 11.2427 0.4557 -2.3836

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