GENERAL INFO

Title: 000195285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118657
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: -788.336204239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9689 1.2319 -0.0642 4.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4557 -103.9051 -111.4645 -7.7959 -2.7419 -0.9377

JOB |

Energies

Energy Value Units
SCF Done: -788.336209182 Eh
Zero-point correction 0.333228 Eh
Thermal correction to Energy 0.350005 Eh
Thermal correction to Enthalpy 0.350950 Eh
Thermal correction to Gibbs Free Energy 0.288913 Eh
Sum of electronic and zero-point Energies -788.002981 Eh
Sum of electronic and thermal Energies -787.986204 Eh
Sum of electronic and thermal Enthalpies -787.985260 Eh
Sum of electronic and thermal Free Energies -788.047296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9518 1.2861 0.0634 4.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6595 -104.0812 -111.4659 8.0630 -2.5894 1.0255

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