GENERAL INFO

Title: 000101977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -467.616080683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0591 1.7368 -0.5273 1.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0020 -77.9299 -68.0449 -5.7157 4.2587 1.3999

JOB |

Energies

Energy Value Units
SCF Done: -467.616077930 Eh
Zero-point correction 0.277584 Eh
Thermal correction to Energy 0.292384 Eh
Thermal correction to Enthalpy 0.293328 Eh
Thermal correction to Gibbs Free Energy 0.234470 Eh
Sum of electronic and zero-point Energies -467.338494 Eh
Sum of electronic and thermal Energies -467.323694 Eh
Sum of electronic and thermal Enthalpies -467.322750 Eh
Sum of electronic and thermal Free Energies -467.381608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1066 -1.7064 -0.6122 1.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6351 -77.8730 -68.3609 -5.1246 -4.4441 -2.0580

Report data Creative Commons License
This HTML file Creative Commons License