GENERAL INFO

Title: 000113623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87511
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: -541.588549748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8007 -0.8857 2.3676 2.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3094 -78.0236 -75.8775 2.8302 -1.5177 0.6249

JOB |

Energies

Energy Value Units
SCF Done: -541.588530147 Eh
Zero-point correction 0.262322 Eh
Thermal correction to Energy 0.275164 Eh
Thermal correction to Enthalpy 0.276108 Eh
Thermal correction to Gibbs Free Energy 0.224564 Eh
Sum of electronic and zero-point Energies -541.326209 Eh
Sum of electronic and thermal Energies -541.313366 Eh
Sum of electronic and thermal Enthalpies -541.312422 Eh
Sum of electronic and thermal Free Energies -541.363966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8082 -0.7194 2.4206 2.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2802 -77.9329 -76.0390 2.7379 -1.7034 0.8094

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