GENERAL INFO

Title: 000076932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -539.174549171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3020 1.3632 -1.4955 2.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5434 -71.8870 -68.9014 -0.5942 4.4264 -3.1498

JOB |

Energies

Energy Value Units
SCF Done: -539.174543698 Eh
Zero-point correction 0.215712 Eh
Thermal correction to Energy 0.228977 Eh
Thermal correction to Enthalpy 0.229921 Eh
Thermal correction to Gibbs Free Energy 0.174112 Eh
Sum of electronic and zero-point Energies -538.958831 Eh
Sum of electronic and thermal Energies -538.945567 Eh
Sum of electronic and thermal Enthalpies -538.944623 Eh
Sum of electronic and thermal Free Energies -539.000432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2570 1.7318 1.0584 2.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4264 -70.1334 -70.7342 1.3820 4.1056 3.3773

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