GENERAL INFO

Title: 000243678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2
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: -695.034236566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6726 1.2918 1.4677 2.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5036 -94.4983 -97.9724 -10.2847 0.7587 -1.4042

JOB |

Energies

Energy Value Units
SCF Done: -695.034070995 Eh
Zero-point correction 0.306443 Eh
Thermal correction to Energy 0.323046 Eh
Thermal correction to Enthalpy 0.323990 Eh
Thermal correction to Gibbs Free Energy 0.259790 Eh
Sum of electronic and zero-point Energies -694.727628 Eh
Sum of electronic and thermal Energies -694.711025 Eh
Sum of electronic and thermal Enthalpies -694.710081 Eh
Sum of electronic and thermal Free Energies -694.774281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6875 -1.1694 1.5607 2.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4839 -94.6501 -98.3329 -10.5097 0.7854 0.8980

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