GENERAL INFO

Title: 000066306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 O 1
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: -444.396097385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7396 0.3700 -0.1597 1.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4393 -58.7222 -64.0739 1.6008 2.4561 1.6992

JOB |

Energies

Energy Value Units
SCF Done: -444.396029883 Eh
Zero-point correction 0.241719 Eh
Thermal correction to Energy 0.252919 Eh
Thermal correction to Enthalpy 0.253864 Eh
Thermal correction to Gibbs Free Energy 0.204461 Eh
Sum of electronic and zero-point Energies -444.154311 Eh
Sum of electronic and thermal Energies -444.143110 Eh
Sum of electronic and thermal Enthalpies -444.142166 Eh
Sum of electronic and thermal Free Energies -444.191569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7427 0.3160 -0.2274 1.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6804 -58.2569 -64.4623 1.8014 2.1019 0.7551

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