GENERAL INFO

Title: 000228084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO
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: -444.453318323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1895 -0.3316 -3.6653 3.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8242 -61.2163 -64.6482 2.1787 -3.5693 -7.0043

JOB |

Energies

Energy Value Units
SCF Done: -444.453317494 Eh
Zero-point correction 0.239662 Eh
Thermal correction to Energy 0.252454 Eh
Thermal correction to Enthalpy 0.253398 Eh
Thermal correction to Gibbs Free Energy 0.201690 Eh
Sum of electronic and zero-point Energies -444.213655 Eh
Sum of electronic and thermal Energies -444.200863 Eh
Sum of electronic and thermal Enthalpies -444.199919 Eh
Sum of electronic and thermal Free Energies -444.251628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1104 0.1618 -3.6800 3.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9807 -59.3973 -66.5338 2.4929 -3.1717 -6.5249

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