GENERAL INFO

Title: 000240187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O2
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: -540.365493508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4136 -1.0960 0.8367 3.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3543 -73.4205 -73.6362 -11.7609 11.5595 4.2619

JOB |

Energies

Energy Value Units
SCF Done: -540.365530442 Eh
Zero-point correction 0.235079 Eh
Thermal correction to Energy 0.250014 Eh
Thermal correction to Enthalpy 0.250958 Eh
Thermal correction to Gibbs Free Energy 0.191955 Eh
Sum of electronic and zero-point Energies -540.130452 Eh
Sum of electronic and thermal Energies -540.115516 Eh
Sum of electronic and thermal Enthalpies -540.114572 Eh
Sum of electronic and thermal Free Energies -540.173575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0361 -2.0637 0.2772 3.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9533 -69.9737 -70.5204 -12.6157 5.1655 2.1416

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