GENERAL INFO

Title: 000226116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134115
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: -444.362619477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1948 1.4724 0.7107 2.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0944 -67.4055 -60.7082 3.8435 3.3282 1.0880

JOB |

Energies

Energy Value Units
SCF Done: -444.362591326 Eh
Zero-point correction 0.237418 Eh
Thermal correction to Energy 0.250741 Eh
Thermal correction to Enthalpy 0.251685 Eh
Thermal correction to Gibbs Free Energy 0.197047 Eh
Sum of electronic and zero-point Energies -444.125173 Eh
Sum of electronic and thermal Energies -444.111850 Eh
Sum of electronic and thermal Enthalpies -444.110906 Eh
Sum of electronic and thermal Free Energies -444.165544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6049 -0.3590 -1.1805 2.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6068 -61.2317 -64.1878 1.4896 3.6863 3.0721

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