GENERAL INFO

Title: 000032721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -541.491204830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.3728 0.6277 0.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1792 -73.0897 -70.5670 17.4153 -10.4178 2.3460

JOB |

Energies

Energy Value Units
SCF Done: -541.491257228 Eh
Zero-point correction 0.260611 Eh
Thermal correction to Energy 0.274772 Eh
Thermal correction to Enthalpy 0.275716 Eh
Thermal correction to Gibbs Free Energy 0.216882 Eh
Sum of electronic and zero-point Energies -541.230647 Eh
Sum of electronic and thermal Energies -541.216485 Eh
Sum of electronic and thermal Enthalpies -541.215541 Eh
Sum of electronic and thermal Free Energies -541.274375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0177 0.7299 0.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8052 -74.8614 -69.0975 20.6628 -0.5514 0.1498

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