GENERAL INFO

Title: 000135190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -787.101907220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3036 0.6772 -0.0362 0.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7133 -104.6267 -107.5751 -0.8796 0.2871 -0.7767

JOB |

Energies

Energy Value Units
SCF Done: -787.101904652 Eh
Zero-point correction 0.306127 Eh
Thermal correction to Energy 0.323185 Eh
Thermal correction to Enthalpy 0.324130 Eh
Thermal correction to Gibbs Free Energy 0.260975 Eh
Sum of electronic and zero-point Energies -786.795777 Eh
Sum of electronic and thermal Energies -786.778719 Eh
Sum of electronic and thermal Enthalpies -786.777775 Eh
Sum of electronic and thermal Free Energies -786.840929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3295 0.6638 -0.0523 0.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8327 -104.6322 -107.5185 -1.0914 0.3695 -0.8898

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