GENERAL INFO

Title: 000228657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142209
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: -675.183165073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8084 -2.9098 2.5816 3.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3093 -98.5131 -101.7288 4.9850 -4.9025 -0.0834

JOB |

Energies

Energy Value Units
SCF Done: -675.183148439 Eh
Zero-point correction 0.318659 Eh
Thermal correction to Energy 0.335664 Eh
Thermal correction to Enthalpy 0.336608 Eh
Thermal correction to Gibbs Free Energy 0.272962 Eh
Sum of electronic and zero-point Energies -674.864489 Eh
Sum of electronic and thermal Energies -674.847485 Eh
Sum of electronic and thermal Enthalpies -674.846540 Eh
Sum of electronic and thermal Free Energies -674.910187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8094 2.3538 3.0971 3.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2228 -98.8987 -101.8901 3.7874 5.7031 0.4162

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