GENERAL INFO

Title: 000186650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112340
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: -540.312629893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5599 0.4619 -0.6437 0.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3494 -66.9682 -77.2000 1.5310 -2.1869 -1.9530

JOB |

Energies

Energy Value Units
SCF Done: -540.312642767 Eh
Zero-point correction 0.239254 Eh
Thermal correction to Energy 0.252300 Eh
Thermal correction to Enthalpy 0.253245 Eh
Thermal correction to Gibbs Free Energy 0.199534 Eh
Sum of electronic and zero-point Energies -540.073389 Eh
Sum of electronic and thermal Energies -540.060342 Eh
Sum of electronic and thermal Enthalpies -540.059398 Eh
Sum of electronic and thermal Free Energies -540.113109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5386 -0.6495 -0.4787 0.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5244 -66.5014 -77.5226 2.0180 1.4375 -0.9733

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