GENERAL INFO

Title: 000073832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -466.456822860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6318 1.9051 2.0713 2.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6907 -70.8843 -71.0937 1.9165 2.6021 -3.4236

JOB |

Energies

Energy Value Units
SCF Done: -466.456814186 Eh
Zero-point correction 0.259143 Eh
Thermal correction to Energy 0.271468 Eh
Thermal correction to Enthalpy 0.272413 Eh
Thermal correction to Gibbs Free Energy 0.217672 Eh
Sum of electronic and zero-point Energies -466.197671 Eh
Sum of electronic and thermal Energies -466.185346 Eh
Sum of electronic and thermal Enthalpies -466.184402 Eh
Sum of electronic and thermal Free Energies -466.239142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6004 1.7530 -2.2102 2.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5755 -70.5472 -71.6238 -1.6245 2.5839 3.4856

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