GENERAL INFO

Title: 000111307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 1 O 1
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: -367.100532620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7721 0.5598 1.5651 3.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6283 -52.3272 -49.3953 -1.4091 -4.1114 -0.6406

JOB |

Energies

Energy Value Units
SCF Done: -367.100531899 Eh
Zero-point correction 0.205897 Eh
Thermal correction to Energy 0.216882 Eh
Thermal correction to Enthalpy 0.217826 Eh
Thermal correction to Gibbs Free Energy 0.169755 Eh
Sum of electronic and zero-point Energies -366.894635 Eh
Sum of electronic and thermal Energies -366.883650 Eh
Sum of electronic and thermal Enthalpies -366.882705 Eh
Sum of electronic and thermal Free Energies -366.930777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7663 0.3751 -1.6287 3.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7145 -52.1599 -49.6153 0.8820 -4.3808 0.7777

Report data Creative Commons License
This HTML file Creative Commons License