GENERAL INFO

Title: 000047544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31276
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: -788.331085822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3456 -0.1688 0.3373 0.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3896 -102.9343 -107.3859 -2.0776 1.0540 -0.1681

JOB |

Energies

Energy Value Units
SCF Done: -788.331069032 Eh
Zero-point correction 0.331579 Eh
Thermal correction to Energy 0.348387 Eh
Thermal correction to Enthalpy 0.349331 Eh
Thermal correction to Gibbs Free Energy 0.285727 Eh
Sum of electronic and zero-point Energies -787.999490 Eh
Sum of electronic and thermal Energies -787.982682 Eh
Sum of electronic and thermal Enthalpies -787.981738 Eh
Sum of electronic and thermal Free Energies -788.045342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3410 0.1632 0.3446 0.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5314 -102.9297 -107.3670 -2.0120 -1.0739 0.2806

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