GENERAL INFO

Title: 000092998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 2
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: -540.361550129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3365 4.2708 1.5137 4.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3521 -80.7360 -71.5497 0.5668 5.1493 -1.2573

JOB |

Energies

Energy Value Units
SCF Done: -540.361530934 Eh
Zero-point correction 0.239206 Eh
Thermal correction to Energy 0.251915 Eh
Thermal correction to Enthalpy 0.252860 Eh
Thermal correction to Gibbs Free Energy 0.200501 Eh
Sum of electronic and zero-point Energies -540.122325 Eh
Sum of electronic and thermal Energies -540.109616 Eh
Sum of electronic and thermal Enthalpies -540.108671 Eh
Sum of electronic and thermal Free Energies -540.161029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2614 -4.1488 1.8340 4.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4062 -80.9544 -71.9566 0.1939 -5.2095 2.3753

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