GENERAL INFO

Title: 000046819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30831
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: -788.315775025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0750 -1.6424 0.3131 1.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8846 -105.3374 -111.3020 -3.2086 4.8327 -2.5277

JOB |

Energies

Energy Value Units
SCF Done: -788.315755478 Eh
Zero-point correction 0.327743 Eh
Thermal correction to Energy 0.347081 Eh
Thermal correction to Enthalpy 0.348025 Eh
Thermal correction to Gibbs Free Energy 0.276282 Eh
Sum of electronic and zero-point Energies -787.988013 Eh
Sum of electronic and thermal Energies -787.968675 Eh
Sum of electronic and thermal Enthalpies -787.967730 Eh
Sum of electronic and thermal Free Energies -788.039474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1305 1.6057 -0.4554 1.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6653 -105.8469 -111.3105 3.1754 -3.9558 -2.9900

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