GENERAL INFO

Title: 000112203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88152
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: -540.399562889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2013 -0.9235 -2.2658 4.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1559 -72.0448 -72.7534 6.5117 0.6850 0.0821

JOB |

Energies

Energy Value Units
SCF Done: -540.399549213 Eh
Zero-point correction 0.240185 Eh
Thermal correction to Energy 0.252215 Eh
Thermal correction to Enthalpy 0.253159 Eh
Thermal correction to Gibbs Free Energy 0.203534 Eh
Sum of electronic and zero-point Energies -540.159364 Eh
Sum of electronic and thermal Energies -540.147334 Eh
Sum of electronic and thermal Enthalpies -540.146390 Eh
Sum of electronic and thermal Free Energies -540.196016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0877 -0.9133 2.4226 4.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5492 -72.7763 -72.8309 -6.8624 1.4114 0.1900

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