GENERAL INFO

Title: 000299544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO2
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: -787.122838412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0112 -1.3480 -1.3199 1.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6276 -97.1405 -114.5062 1.4908 2.3934 -12.6350

JOB |

Energies

Energy Value Units
SCF Done: -787.122810634 Eh
Zero-point correction 0.308236 Eh
Thermal correction to Energy 0.325959 Eh
Thermal correction to Enthalpy 0.326903 Eh
Thermal correction to Gibbs Free Energy 0.260802 Eh
Sum of electronic and zero-point Energies -786.814574 Eh
Sum of electronic and thermal Energies -786.796851 Eh
Sum of electronic and thermal Enthalpies -786.795907 Eh
Sum of electronic and thermal Free Energies -786.862009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2196 1.2462 -1.3991 1.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9710 -96.3719 -115.9451 2.3833 -0.0279 11.7076

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