GENERAL INFO

Title: 000271613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171907
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: -540.386352456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6677 0.7866 -1.5444 1.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4866 -72.2302 -77.2501 -1.2157 2.9863 2.7341

JOB |

Energies

Energy Value Units
SCF Done: -540.386457755 Eh
Zero-point correction 0.241647 Eh
Thermal correction to Energy 0.254019 Eh
Thermal correction to Enthalpy 0.254963 Eh
Thermal correction to Gibbs Free Energy 0.202061 Eh
Sum of electronic and zero-point Energies -540.144811 Eh
Sum of electronic and thermal Energies -540.132439 Eh
Sum of electronic and thermal Enthalpies -540.131495 Eh
Sum of electronic and thermal Free Energies -540.184397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6363 -1.6591 -0.5414 1.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3335 -77.6381 -71.7218 2.6257 0.9886 -2.1034

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