GENERAL INFO

Title: 000105535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 2
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: -540.348495450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4798 0.8666 0.2254 2.6365

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4220 -67.5136 -69.3675 1.3563 -2.5396 -0.9678

JOB |

Energies

Energy Value Units
SCF Done: -540.348476455 Eh
Zero-point correction 0.236283 Eh
Thermal correction to Energy 0.250888 Eh
Thermal correction to Enthalpy 0.251832 Eh
Thermal correction to Gibbs Free Energy 0.191257 Eh
Sum of electronic and zero-point Energies -540.112194 Eh
Sum of electronic and thermal Energies -540.097589 Eh
Sum of electronic and thermal Enthalpies -540.096644 Eh
Sum of electronic and thermal Free Energies -540.157219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5416 -0.6359 -0.2906 2.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9589 -67.8609 -69.5320 -3.6605 3.1338 -0.6413

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