GENERAL INFO

Title: 000254894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156978
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: -640.653509558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6164 -0.7997 0.5757 1.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7180 -90.4747 -100.1057 -2.8167 6.4521 0.0965

JOB |

Energies

Energy Value Units
SCF Done: -640.653434593 Eh
Zero-point correction 0.380596 Eh
Thermal correction to Energy 0.399422 Eh
Thermal correction to Enthalpy 0.400367 Eh
Thermal correction to Gibbs Free Energy 0.331206 Eh
Sum of electronic and zero-point Energies -640.272838 Eh
Sum of electronic and thermal Energies -640.254012 Eh
Sum of electronic and thermal Enthalpies -640.253068 Eh
Sum of electronic and thermal Free Energies -640.322229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6262 0.4979 0.8315 1.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9987 -91.6268 -98.8510 0.0758 -6.9591 3.4123

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