GENERAL INFO

Title: 000097932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62305
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: -466.423903238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8584 -1.0906 1.3161 1.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2637 -65.7759 -67.5931 2.3618 -2.7187 -2.9432

JOB |

Energies

Energy Value Units
SCF Done: -466.423873763 Eh
Zero-point correction 0.257163 Eh
Thermal correction to Energy 0.269747 Eh
Thermal correction to Enthalpy 0.270691 Eh
Thermal correction to Gibbs Free Energy 0.219998 Eh
Sum of electronic and zero-point Energies -466.166710 Eh
Sum of electronic and thermal Energies -466.154126 Eh
Sum of electronic and thermal Enthalpies -466.153182 Eh
Sum of electronic and thermal Free Energies -466.203876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7938 -1.2355 -1.2258 1.9129

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9624 -65.7635 -68.0371 -2.8530 -2.6552 2.5550

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