GENERAL INFO

Title: 000113640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87494
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: -691.909051491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0188 -0.0272 -0.2348 2.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2655 -94.4953 -81.8652 -17.7285 0.2401 0.9926

JOB |

Energies

Energy Value Units
SCF Done: -691.909028131 Eh
Zero-point correction 0.267930 Eh
Thermal correction to Energy 0.284860 Eh
Thermal correction to Enthalpy 0.285804 Eh
Thermal correction to Gibbs Free Energy 0.218707 Eh
Sum of electronic and zero-point Energies -691.641098 Eh
Sum of electronic and thermal Energies -691.624168 Eh
Sum of electronic and thermal Enthalpies -691.623224 Eh
Sum of electronic and thermal Free Energies -691.690322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0171 0.0342 0.2481 2.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0669 -94.9127 -81.7954 17.5245 0.6710 0.1893

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