GENERAL INFO

Title: 000075009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 4
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: -691.909697974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7832 -3.0043 0.0331 3.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8211 -96.3239 -82.3828 -1.1880 0.0340 0.1127

JOB |

Energies

Energy Value Units
SCF Done: -691.909702674 Eh
Zero-point correction 0.268707 Eh
Thermal correction to Energy 0.286084 Eh
Thermal correction to Enthalpy 0.287029 Eh
Thermal correction to Gibbs Free Energy 0.217528 Eh
Sum of electronic and zero-point Energies -691.640996 Eh
Sum of electronic and thermal Energies -691.623618 Eh
Sum of electronic and thermal Enthalpies -691.622674 Eh
Sum of electronic and thermal Free Energies -691.692175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7681 -3.0083 -0.0061 3.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8445 -96.4436 -82.3823 -1.1418 0.0235 -0.0891

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