GENERAL INFO

Title: 000041643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27276
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: -695.035535298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9959 -0.3754 -1.2085 1.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2241 -95.3422 -99.0472 1.0974 4.7104 -0.0315

JOB |

Energies

Energy Value Units
SCF Done: -695.035592637 Eh
Zero-point correction 0.306491 Eh
Thermal correction to Energy 0.323896 Eh
Thermal correction to Enthalpy 0.324840 Eh
Thermal correction to Gibbs Free Energy 0.259821 Eh
Sum of electronic and zero-point Energies -694.729102 Eh
Sum of electronic and thermal Energies -694.711697 Eh
Sum of electronic and thermal Enthalpies -694.710752 Eh
Sum of electronic and thermal Free Energies -694.775771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0059 0.4727 -1.1648 1.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2819 -95.4530 -98.7992 1.5930 -4.5957 0.3958

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