GENERAL INFO

Title: 000289624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O3
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: -615.527997291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1456 1.7689 1.4829 2.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5848 -76.2087 -84.6620 3.1097 13.0812 1.6060

JOB |

Energies

Energy Value Units
SCF Done: -615.527991202 Eh
Zero-point correction 0.239463 Eh
Thermal correction to Energy 0.254288 Eh
Thermal correction to Enthalpy 0.255232 Eh
Thermal correction to Gibbs Free Energy 0.195856 Eh
Sum of electronic and zero-point Energies -615.288528 Eh
Sum of electronic and thermal Energies -615.273703 Eh
Sum of electronic and thermal Enthalpies -615.272759 Eh
Sum of electronic and thermal Free Energies -615.332136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1808 -1.5348 -1.7212 2.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3576 -76.9638 -84.1726 -1.1528 -13.3629 2.5059

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