GENERAL INFO

Title: 000231473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140051
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: -615.515777500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4513 -2.1341 -3.3921 4.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9859 -74.8549 -78.8987 3.9577 -0.5347 -3.6959

JOB |

Energies

Energy Value Units
SCF Done: -615.515769312 Eh
Zero-point correction 0.239723 Eh
Thermal correction to Energy 0.255686 Eh
Thermal correction to Enthalpy 0.256631 Eh
Thermal correction to Gibbs Free Energy 0.196046 Eh
Sum of electronic and zero-point Energies -615.276046 Eh
Sum of electronic and thermal Energies -615.260083 Eh
Sum of electronic and thermal Enthalpies -615.259139 Eh
Sum of electronic and thermal Free Energies -615.319724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5057 1.7364 3.5738 4.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0960 -73.8877 -79.7627 -1.2705 -1.1525 -4.3585

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