GENERAL INFO

Title: 000033960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21522
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: -539.200376376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6592 -4.7902 -0.9591 5.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7025 -76.2983 -73.4276 -11.9082 -0.2464 -1.7479

JOB |

Energies

Energy Value Units
SCF Done: -539.200351466 Eh
Zero-point correction 0.216843 Eh
Thermal correction to Energy 0.229510 Eh
Thermal correction to Enthalpy 0.230454 Eh
Thermal correction to Gibbs Free Energy 0.176128 Eh
Sum of electronic and zero-point Energies -538.983508 Eh
Sum of electronic and thermal Energies -538.970841 Eh
Sum of electronic and thermal Enthalpies -538.969897 Eh
Sum of electronic and thermal Free Energies -539.024224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4967 -4.9050 -0.5666 5.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5906 -77.6102 -72.9711 12.4425 3.4892 -0.1862

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