GENERAL INFO

Title: 000114533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94098
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: -541.618212044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6010 -0.0479 -1.3832 2.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8908 -70.2887 -75.4301 2.3986 -8.1057 -2.0751

JOB |

Energies

Energy Value Units
SCF Done: -541.618307975 Eh
Zero-point correction 0.263040 Eh
Thermal correction to Energy 0.276437 Eh
Thermal correction to Enthalpy 0.277382 Eh
Thermal correction to Gibbs Free Energy 0.222372 Eh
Sum of electronic and zero-point Energies -541.355268 Eh
Sum of electronic and thermal Energies -541.341871 Eh
Sum of electronic and thermal Enthalpies -541.340926 Eh
Sum of electronic and thermal Free Energies -541.395936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6339 0.0045 1.3450 2.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1608 -70.5021 -75.0028 -2.6544 8.1097 -1.8596

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