GENERAL INFO

Title: 000043216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -790.716091942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5937 0.0677 -0.1547 3.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0537 -107.5494 -111.5851 3.8693 -5.7044 3.7828

JOB |

Energies

Energy Value Units
SCF Done: -790.716192470 Eh
Zero-point correction 0.372428 Eh
Thermal correction to Energy 0.392403 Eh
Thermal correction to Enthalpy 0.393347 Eh
Thermal correction to Gibbs Free Energy 0.322748 Eh
Sum of electronic and zero-point Energies -790.343765 Eh
Sum of electronic and thermal Energies -790.323790 Eh
Sum of electronic and thermal Enthalpies -790.322846 Eh
Sum of electronic and thermal Free Energies -790.393444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5961 0.0510 -0.0390 3.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3895 -108.6125 -109.8272 5.1581 5.7878 -3.8920

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