GENERAL INFO

Title: 000291448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181861
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: -444.450220704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4101 -1.3967 3.6468 3.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5060 -62.8584 -65.7571 0.2998 6.1952 2.7008

JOB |

Energies

Energy Value Units
SCF Done: -444.450165640 Eh
Zero-point correction 0.239118 Eh
Thermal correction to Energy 0.251307 Eh
Thermal correction to Enthalpy 0.252251 Eh
Thermal correction to Gibbs Free Energy 0.200658 Eh
Sum of electronic and zero-point Energies -444.211048 Eh
Sum of electronic and thermal Energies -444.198859 Eh
Sum of electronic and thermal Enthalpies -444.197915 Eh
Sum of electronic and thermal Free Energies -444.249508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1714 1.7424 -3.5145 3.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0940 -63.0354 -67.0192 0.4408 -6.1135 2.0350

Report data Creative Commons License
This HTML file Creative Commons License