GENERAL INFO

Title: 000154561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97590
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: -695.010231825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5105 -3.1424 0.6576 3.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1539 -98.1577 -101.0532 6.0599 6.9692 0.1368

JOB |

Energies

Energy Value Units
SCF Done: -695.010236382 Eh
Zero-point correction 0.306250 Eh
Thermal correction to Energy 0.323683 Eh
Thermal correction to Enthalpy 0.324627 Eh
Thermal correction to Gibbs Free Energy 0.258368 Eh
Sum of electronic and zero-point Energies -694.703986 Eh
Sum of electronic and thermal Energies -694.686553 Eh
Sum of electronic and thermal Enthalpies -694.685609 Eh
Sum of electronic and thermal Free Energies -694.751868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5196 3.0842 -0.8864 3.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6126 -98.2064 -101.0053 -7.7079 -6.3898 0.0209

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