GENERAL INFO

Title: 000077280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48153
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: -541.559710927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5569 0.6561 0.0521 0.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8154 -70.4122 -79.9500 6.0977 -2.1316 2.5109

JOB |

Energies

Energy Value Units
SCF Done: -541.559714006 Eh
Zero-point correction 0.260047 Eh
Thermal correction to Energy 0.274350 Eh
Thermal correction to Enthalpy 0.275294 Eh
Thermal correction to Gibbs Free Energy 0.217727 Eh
Sum of electronic and zero-point Energies -541.299667 Eh
Sum of electronic and thermal Energies -541.285364 Eh
Sum of electronic and thermal Enthalpies -541.284420 Eh
Sum of electronic and thermal Free Energies -541.341987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5657 -0.6460 0.0741 0.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6356 -69.8996 -80.6073 -5.4831 3.1489 0.5344

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