GENERAL INFO

Title: 000075851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47746
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: -467.645138077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3508 1.1516 -0.7376 1.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8962 -74.3675 -71.1298 5.3534 0.4238 2.7604

JOB |

Energies

Energy Value Units
SCF Done: -467.645143212 Eh
Zero-point correction 0.279192 Eh
Thermal correction to Energy 0.292234 Eh
Thermal correction to Enthalpy 0.293178 Eh
Thermal correction to Gibbs Free Energy 0.242150 Eh
Sum of electronic and zero-point Energies -467.365951 Eh
Sum of electronic and thermal Energies -467.352909 Eh
Sum of electronic and thermal Enthalpies -467.351965 Eh
Sum of electronic and thermal Free Energies -467.402993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3371 -1.1616 0.7469 1.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7742 -74.4718 -71.2092 -5.3226 -0.3791 2.8043

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