GENERAL INFO

Title: 000277587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO
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: -483.663778388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4945 1.5790 -1.5669 2.6799

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5357 -70.5899 -66.5553 -5.4902 3.0800 -0.5004

JOB |

Energies

Energy Value Units
SCF Done: -483.663777338 Eh
Zero-point correction 0.268401 Eh
Thermal correction to Energy 0.280780 Eh
Thermal correction to Enthalpy 0.281724 Eh
Thermal correction to Gibbs Free Energy 0.229367 Eh
Sum of electronic and zero-point Energies -483.395377 Eh
Sum of electronic and thermal Energies -483.382997 Eh
Sum of electronic and thermal Enthalpies -483.382053 Eh
Sum of electronic and thermal Free Energies -483.434410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4635 1.9324 -1.1435 2.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2237 -70.2369 -67.1895 -6.0554 1.7242 -1.2204

Report data Creative Commons License
This HTML file Creative Commons License