GENERAL INFO

Title: 000180643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106631
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: -695.032217046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8333 -0.3999 -1.4712 1.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9562 -92.7322 -101.6911 0.3313 4.3808 -6.7758

JOB |

Energies

Energy Value Units
SCF Done: -695.032270050 Eh
Zero-point correction 0.306062 Eh
Thermal correction to Energy 0.323263 Eh
Thermal correction to Enthalpy 0.324207 Eh
Thermal correction to Gibbs Free Energy 0.260755 Eh
Sum of electronic and zero-point Energies -694.726208 Eh
Sum of electronic and thermal Energies -694.709007 Eh
Sum of electronic and thermal Enthalpies -694.708063 Eh
Sum of electronic and thermal Free Energies -694.771515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8457 0.0972 -1.5151 1.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0556 -89.2968 -104.8011 -1.1141 4.0947 -2.4468

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