GENERAL INFO

Title: 000226115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134116
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: -444.369379280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0516 1.2150 -0.0017 1.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9910 -67.3697 -61.6316 3.6843 -2.0056 0.9737

JOB |

Energies

Energy Value Units
SCF Done: -444.369316511 Eh
Zero-point correction 0.237569 Eh
Thermal correction to Energy 0.250753 Eh
Thermal correction to Enthalpy 0.251697 Eh
Thermal correction to Gibbs Free Energy 0.196694 Eh
Sum of electronic and zero-point Energies -444.131748 Eh
Sum of electronic and thermal Energies -444.118564 Eh
Sum of electronic and thermal Enthalpies -444.117620 Eh
Sum of electronic and thermal Free Energies -444.172623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0212 1.1469 0.4026 1.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8861 -65.2981 -63.5175 -3.2559 -2.8513 -2.4252

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