GENERAL INFO

Title: 000221301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129756
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: -675.160068469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2019 -3.9927 0.8712 4.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0769 -105.1588 -93.4554 5.0652 -0.0998 -1.9250

JOB |

Energies

Energy Value Units
SCF Done: -675.160087955 Eh
Zero-point correction 0.319010 Eh
Thermal correction to Energy 0.336618 Eh
Thermal correction to Enthalpy 0.337563 Eh
Thermal correction to Gibbs Free Energy 0.271210 Eh
Sum of electronic and zero-point Energies -674.841078 Eh
Sum of electronic and thermal Energies -674.823470 Eh
Sum of electronic and thermal Enthalpies -674.822525 Eh
Sum of electronic and thermal Free Energies -674.888878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4679 3.9314 -1.0329 4.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9587 -107.2349 -93.1080 -1.4282 0.6403 -1.7589

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