GENERAL INFO

Title: 000010582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7515
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: -465.194204296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9468 0.7533 -1.0426 1.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5990 -67.4890 -68.6958 0.8419 3.5972 2.9387

JOB |

Energies

Energy Value Units
SCF Done: -465.194185452 Eh
Zero-point correction 0.235115 Eh
Thermal correction to Energy 0.246535 Eh
Thermal correction to Enthalpy 0.247479 Eh
Thermal correction to Gibbs Free Energy 0.198814 Eh
Sum of electronic and zero-point Energies -464.959070 Eh
Sum of electronic and thermal Energies -464.947650 Eh
Sum of electronic and thermal Enthalpies -464.946706 Eh
Sum of electronic and thermal Free Energies -464.995371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9572 0.7866 -1.0081 1.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5536 -67.5880 -68.5443 0.7084 3.5248 2.8943

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