GENERAL INFO

Title: 000061665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44743
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: -465.201542954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1718 2.1442 -0.1357 2.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1647 -68.8032 -66.6368 -1.9991 0.6709 1.2065

JOB |

Energies

Energy Value Units
SCF Done: -465.201554353 Eh
Zero-point correction 0.233344 Eh
Thermal correction to Energy 0.245662 Eh
Thermal correction to Enthalpy 0.246606 Eh
Thermal correction to Gibbs Free Energy 0.194915 Eh
Sum of electronic and zero-point Energies -464.968211 Eh
Sum of electronic and thermal Energies -464.955893 Eh
Sum of electronic and thermal Enthalpies -464.954948 Eh
Sum of electronic and thermal Free Energies -465.006639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2367 -1.5613 1.4670 2.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0229 -66.8780 -68.7317 1.0514 -1.6735 1.3509

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