GENERAL INFO

Title: 000213755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO
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: -676.303369841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2151 -0.3363 -0.8481 0.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1328 -96.9975 -93.5610 -3.1837 2.0214 -2.4698

JOB |

Energies

Energy Value Units
SCF Done: -676.303350458 Eh
Zero-point correction 0.341068 Eh
Thermal correction to Energy 0.358287 Eh
Thermal correction to Enthalpy 0.359231 Eh
Thermal correction to Gibbs Free Energy 0.293437 Eh
Sum of electronic and zero-point Energies -675.962283 Eh
Sum of electronic and thermal Energies -675.945063 Eh
Sum of electronic and thermal Enthalpies -675.944119 Eh
Sum of electronic and thermal Free Energies -676.009914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0164 -0.3628 -0.8640 0.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3629 -98.2330 -92.9528 -2.5678 2.2371 -2.2835

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