GENERAL INFO

Title: 000085454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54256
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: -540.392180063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4499 -2.8620 1.1715 4.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3490 -78.1394 -74.5622 15.0953 -6.2789 4.2137

JOB |

Energies

Energy Value Units
SCF Done: -540.392129343 Eh
Zero-point correction 0.240571 Eh
Thermal correction to Energy 0.253567 Eh
Thermal correction to Enthalpy 0.254511 Eh
Thermal correction to Gibbs Free Energy 0.200072 Eh
Sum of electronic and zero-point Energies -540.151558 Eh
Sum of electronic and thermal Energies -540.138562 Eh
Sum of electronic and thermal Enthalpies -540.137618 Eh
Sum of electronic and thermal Free Energies -540.192057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3246 -3.2198 0.2134 4.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1856 -81.8902 -72.2163 -16.6890 1.0142 0.0462

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