GENERAL INFO

Title: 000081591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -695.028332062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6152 2.1441 -0.0106 2.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6474 -99.4410 -99.0384 -6.2359 -0.0367 -0.2544

JOB |

Energies

Energy Value Units
SCF Done: -695.028331708 Eh
Zero-point correction 0.307223 Eh
Thermal correction to Energy 0.324697 Eh
Thermal correction to Enthalpy 0.325642 Eh
Thermal correction to Gibbs Free Energy 0.258101 Eh
Sum of electronic and zero-point Energies -694.721108 Eh
Sum of electronic and thermal Energies -694.703634 Eh
Sum of electronic and thermal Enthalpies -694.702690 Eh
Sum of electronic and thermal Free Energies -694.770231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6204 2.1425 0.0193 2.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0719 -99.4216 -99.0376 6.9611 -0.0462 0.1711

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