GENERAL INFO

Title: 000034299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21330
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: -540.425547619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2880 -0.6816 -0.9945 1.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6740 -72.7708 -75.4695 3.5925 4.2791 -2.7794

JOB |

Energies

Energy Value Units
SCF Done: -540.425590812 Eh
Zero-point correction 0.242874 Eh
Thermal correction to Energy 0.254478 Eh
Thermal correction to Enthalpy 0.255422 Eh
Thermal correction to Gibbs Free Energy 0.204362 Eh
Sum of electronic and zero-point Energies -540.182717 Eh
Sum of electronic and thermal Energies -540.171113 Eh
Sum of electronic and thermal Enthalpies -540.170168 Eh
Sum of electronic and thermal Free Energies -540.221229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1720 0.8641 -0.9958 1.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6843 -73.8629 -75.4274 3.4086 -3.7291 3.4183

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