GENERAL INFO

Title: 000024986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16540
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: -539.179677480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6484 0.3417 -1.4559 1.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6943 -70.5227 -76.0254 -2.6326 -2.4831 1.2171

JOB |

Energies

Energy Value Units
SCF Done: -539.179663001 Eh
Zero-point correction 0.218990 Eh
Thermal correction to Energy 0.230349 Eh
Thermal correction to Enthalpy 0.231293 Eh
Thermal correction to Gibbs Free Energy 0.180312 Eh
Sum of electronic and zero-point Energies -538.960673 Eh
Sum of electronic and thermal Energies -538.949314 Eh
Sum of electronic and thermal Enthalpies -538.948370 Eh
Sum of electronic and thermal Free Energies -538.999351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6949 1.3984 -0.4676 1.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6141 -75.5346 -70.9956 -2.0754 -2.5061 1.6657

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