GENERAL INFO

Title: 000103625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83585
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: -788.344764764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2288 -0.9834 -1.8100 2.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9086 -102.3333 -109.8391 0.4017 -1.2036 4.2512

JOB |

Energies

Energy Value Units
SCF Done: -788.344807815 Eh
Zero-point correction 0.330516 Eh
Thermal correction to Energy 0.348402 Eh
Thermal correction to Enthalpy 0.349347 Eh
Thermal correction to Gibbs Free Energy 0.284165 Eh
Sum of electronic and zero-point Energies -788.014292 Eh
Sum of electronic and thermal Energies -787.996405 Eh
Sum of electronic and thermal Enthalpies -787.995461 Eh
Sum of electronic and thermal Free Energies -788.060643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0911 -1.2274 -1.6671 2.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8152 -100.9696 -110.5437 1.4660 -3.0059 2.2123

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