GENERAL INFO

Title: 000031233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20328
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: -539.191979160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9988 -0.2811 0.0522 1.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8357 -69.2977 -75.7339 11.4554 -0.8420 -0.4212

JOB |

Energies

Energy Value Units
SCF Done: -539.191968293 Eh
Zero-point correction 0.217102 Eh
Thermal correction to Energy 0.229738 Eh
Thermal correction to Enthalpy 0.230683 Eh
Thermal correction to Gibbs Free Energy 0.177336 Eh
Sum of electronic and zero-point Energies -538.974866 Eh
Sum of electronic and thermal Energies -538.962230 Eh
Sum of electronic and thermal Enthalpies -538.961286 Eh
Sum of electronic and thermal Free Energies -539.014632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9981 0.2887 0.0051 1.0390

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0402 -69.3646 -75.7611 -11.5023 0.0092 -0.0056

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