GENERAL INFO

Title: 000262895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H27NO
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: -640.686779976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8565 -1.8556 1.9157 3.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6171 -95.2880 -98.5480 -3.6737 5.3479 0.4050

JOB |

Energies

Energy Value Units
SCF Done: -640.686700190 Eh
Zero-point correction 0.378417 Eh
Thermal correction to Energy 0.398218 Eh
Thermal correction to Enthalpy 0.399162 Eh
Thermal correction to Gibbs Free Energy 0.329455 Eh
Sum of electronic and zero-point Energies -640.308284 Eh
Sum of electronic and thermal Energies -640.288482 Eh
Sum of electronic and thermal Enthalpies -640.287538 Eh
Sum of electronic and thermal Free Energies -640.357245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7843 -1.6683 2.1762 3.9079

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5429 -94.1744 -99.5521 3.0612 -3.0771 4.9144

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