GENERAL INFO

Title: 000229671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO2
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: -749.015163998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8197 0.3707 -2.0669 7.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7676 -103.4811 -99.6828 -0.9140 10.2619 2.3750

JOB |

Energies

Energy Value Units
SCF Done: -749.015072475 Eh
Zero-point correction 0.298739 Eh
Thermal correction to Energy 0.315806 Eh
Thermal correction to Enthalpy 0.316750 Eh
Thermal correction to Gibbs Free Energy 0.253553 Eh
Sum of electronic and zero-point Energies -748.716334 Eh
Sum of electronic and thermal Energies -748.699267 Eh
Sum of electronic and thermal Enthalpies -748.698323 Eh
Sum of electronic and thermal Free Energies -748.761519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7953 2.1541 -0.3170 7.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5436 -100.4616 -102.6775 10.0181 -1.4423 3.7242

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