GENERAL INFO

Title: 000254202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157589
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: -640.653226966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4376 -0.2510 0.8591 1.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0641 -94.5298 -98.7270 1.3807 0.7256 5.4231

JOB |

Energies

Energy Value Units
SCF Done: -640.653268017 Eh
Zero-point correction 0.380151 Eh
Thermal correction to Energy 0.399008 Eh
Thermal correction to Enthalpy 0.399953 Eh
Thermal correction to Gibbs Free Energy 0.329993 Eh
Sum of electronic and zero-point Energies -640.273117 Eh
Sum of electronic and thermal Energies -640.254260 Eh
Sum of electronic and thermal Enthalpies -640.253315 Eh
Sum of electronic and thermal Free Energies -640.323275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4127 0.0646 0.9314 1.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1529 -91.9975 -100.9856 1.7891 0.4700 3.9858

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