GENERAL INFO

Title: 000019514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -788.345183290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1684 0.9681 1.1901 1.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2586 -100.6758 -107.2154 -0.1178 -7.2827 -6.5236

JOB |

Energies

Energy Value Units
SCF Done: -788.345139871 Eh
Zero-point correction 0.328451 Eh
Thermal correction to Energy 0.346053 Eh
Thermal correction to Enthalpy 0.346997 Eh
Thermal correction to Gibbs Free Energy 0.282721 Eh
Sum of electronic and zero-point Energies -788.016688 Eh
Sum of electronic and thermal Energies -787.999087 Eh
Sum of electronic and thermal Enthalpies -787.998143 Eh
Sum of electronic and thermal Free Energies -788.062418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4765 0.0029 1.2404 1.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3632 -101.9626 -107.8546 2.0346 -9.5830 -0.2299

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