GENERAL INFO

Title: 000182459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114245
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: -541.578761414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1522 -0.5685 1.2704 1.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3209 -73.1875 -71.5509 -5.1231 0.9001 3.4192

JOB |

Energies

Energy Value Units
SCF Done: -541.578718756 Eh
Zero-point correction 0.262350 Eh
Thermal correction to Energy 0.275209 Eh
Thermal correction to Enthalpy 0.276154 Eh
Thermal correction to Gibbs Free Energy 0.225312 Eh
Sum of electronic and zero-point Energies -541.316369 Eh
Sum of electronic and thermal Energies -541.303509 Eh
Sum of electronic and thermal Enthalpies -541.302565 Eh
Sum of electronic and thermal Free Energies -541.353406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1747 0.5066 1.2763 1.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8925 -73.5483 -71.7303 -5.2341 -0.7885 -3.5297

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