GENERAL INFO

Title: 000102611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81918
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: -541.527564883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4583 -0.9424 1.5253 2.3111

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2876 -72.1297 -74.6792 2.1830 0.1840 1.5690

JOB |

Energies

Energy Value Units
SCF Done: -541.527568754 Eh
Zero-point correction 0.258368 Eh
Thermal correction to Energy 0.273125 Eh
Thermal correction to Enthalpy 0.274070 Eh
Thermal correction to Gibbs Free Energy 0.216071 Eh
Sum of electronic and zero-point Energies -541.269200 Eh
Sum of electronic and thermal Energies -541.254443 Eh
Sum of electronic and thermal Enthalpies -541.253499 Eh
Sum of electronic and thermal Free Energies -541.311497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5331 0.7821 1.5425 2.3111

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9610 -72.2538 -74.8465 2.6827 -0.0812 -1.4608

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