GENERAL INFO

Title: 000082556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52218
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: -467.611818950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1449 -1.6062 -1.1752 1.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7146 -78.0982 -66.8797 5.2532 3.6233 -2.7847

JOB |

Energies

Energy Value Units
SCF Done: -467.611816542 Eh
Zero-point correction 0.277664 Eh
Thermal correction to Energy 0.292605 Eh
Thermal correction to Enthalpy 0.293549 Eh
Thermal correction to Gibbs Free Energy 0.233038 Eh
Sum of electronic and zero-point Energies -467.334153 Eh
Sum of electronic and thermal Energies -467.319211 Eh
Sum of electronic and thermal Enthalpies -467.318267 Eh
Sum of electronic and thermal Free Energies -467.378778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1337 -1.5871 1.2021 1.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7750 -77.7743 -66.9694 -5.3414 3.7832 2.8817

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