GENERAL INFO

Title: 000020590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.238716666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3700 1.8151 2.0659 3.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8054 -67.0836 -70.0314 3.9475 6.5570 -2.3248

JOB |

Energies

Energy Value Units
SCF Done: -465.238710212 Eh
Zero-point correction 0.232926 Eh
Thermal correction to Energy 0.245580 Eh
Thermal correction to Enthalpy 0.246524 Eh
Thermal correction to Gibbs Free Energy 0.194800 Eh
Sum of electronic and zero-point Energies -465.005784 Eh
Sum of electronic and thermal Energies -464.993130 Eh
Sum of electronic and thermal Enthalpies -464.992186 Eh
Sum of electronic and thermal Free Energies -465.043910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3587 -1.8110 -2.0769 3.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6864 -67.2262 -70.2272 -4.0069 -6.5398 -2.4529

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