GENERAL INFO

Title: 000183540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113284
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: -539.189181259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7561 2.3637 -0.4383 2.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7585 -65.9706 -75.0005 -1.8492 2.6933 -1.3459

JOB |

Energies

Energy Value Units
SCF Done: -539.189162237 Eh
Zero-point correction 0.215473 Eh
Thermal correction to Energy 0.228056 Eh
Thermal correction to Enthalpy 0.229000 Eh
Thermal correction to Gibbs Free Energy 0.177034 Eh
Sum of electronic and zero-point Energies -538.973690 Eh
Sum of electronic and thermal Energies -538.961106 Eh
Sum of electronic and thermal Enthalpies -538.960162 Eh
Sum of electronic and thermal Free Energies -539.012128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6564 2.4139 0.3065 2.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5536 -65.2464 -75.5374 2.3225 1.5291 0.5909

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