GENERAL INFO

Title: 000029421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22426
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: -541.589657307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0798 -1.7374 0.0362 1.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4037 -78.9603 -74.3938 -7.9083 0.1050 0.1133

JOB |

Energies

Energy Value Units
SCF Done: -541.589659710 Eh
Zero-point correction 0.259755 Eh
Thermal correction to Energy 0.275042 Eh
Thermal correction to Enthalpy 0.275986 Eh
Thermal correction to Gibbs Free Energy 0.215408 Eh
Sum of electronic and zero-point Energies -541.329905 Eh
Sum of electronic and thermal Energies -541.314618 Eh
Sum of electronic and thermal Enthalpies -541.313674 Eh
Sum of electronic and thermal Free Energies -541.374251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0897 -1.7373 0.0047 1.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2899 -79.1521 -74.3913 -8.0217 -0.0104 0.0097

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