GENERAL INFO

Title: 000278544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176877
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: -444.397001721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7774 3.7419 0.7147 4.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3447 -65.4547 -63.2949 -9.5655 -4.1605 -0.7491

JOB |

Energies

Energy Value Units
SCF Done: -444.396970060 Eh
Zero-point correction 0.237897 Eh
Thermal correction to Energy 0.250420 Eh
Thermal correction to Enthalpy 0.251365 Eh
Thermal correction to Gibbs Free Energy 0.198303 Eh
Sum of electronic and zero-point Energies -444.159073 Eh
Sum of electronic and thermal Energies -444.146550 Eh
Sum of electronic and thermal Enthalpies -444.145605 Eh
Sum of electronic and thermal Free Energies -444.198667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6679 3.8494 0.2680 4.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6748 -66.1222 -63.1737 -9.7465 -2.9715 -0.6234

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