GENERAL INFO

Title: 000288949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183727
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: -444.384379826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4027 0.6244 0.9934 1.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3937 -67.3936 -61.5371 4.0549 3.8129 -0.6100

JOB |

Energies

Energy Value Units
SCF Done: -444.384331971 Eh
Zero-point correction 0.237380 Eh
Thermal correction to Energy 0.249770 Eh
Thermal correction to Enthalpy 0.250714 Eh
Thermal correction to Gibbs Free Energy 0.200142 Eh
Sum of electronic and zero-point Energies -444.146952 Eh
Sum of electronic and thermal Energies -444.134562 Eh
Sum of electronic and thermal Enthalpies -444.133618 Eh
Sum of electronic and thermal Free Energies -444.184190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4765 -0.5202 -1.0205 1.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6295 -67.6896 -62.0082 -3.1030 -3.8732 -1.3985

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