GENERAL INFO

Title: 000215989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO
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: -675.137956748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7251 -1.9009 -0.7686 3.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0361 -92.9648 -95.9525 8.4682 1.2052 -2.7615

JOB |

Energies

Energy Value Units
SCF Done: -675.137955824 Eh
Zero-point correction 0.321901 Eh
Thermal correction to Energy 0.338024 Eh
Thermal correction to Enthalpy 0.338968 Eh
Thermal correction to Gibbs Free Energy 0.277587 Eh
Sum of electronic and zero-point Energies -674.816055 Eh
Sum of electronic and thermal Energies -674.799932 Eh
Sum of electronic and thermal Enthalpies -674.798988 Eh
Sum of electronic and thermal Free Energies -674.860368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7242 -1.0540 -1.7602 3.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6832 -91.2376 -97.5271 6.0577 5.6913 0.5994

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