GENERAL INFO

Title: 000138218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70368
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: -541.584084420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0006 1.9260 1.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6957 -82.4571 -74.7460 3.6624 -0.0007 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -541.584051249 Eh
Zero-point correction 0.256974 Eh
Thermal correction to Energy 0.272483 Eh
Thermal correction to Enthalpy 0.273427 Eh
Thermal correction to Gibbs Free Energy 0.215261 Eh
Sum of electronic and zero-point Energies -541.327078 Eh
Sum of electronic and thermal Energies -541.311568 Eh
Sum of electronic and thermal Enthalpies -541.310624 Eh
Sum of electronic and thermal Free Energies -541.368790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0001 1.9258 1.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4349 -82.7178 -75.1054 3.0840 0.0005 0.0004

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