GENERAL INFO

Title: 000229708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141380
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: -695.005797985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2025 -0.3848 2.1378 2.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6694 -96.3848 -98.4901 1.7703 -5.0503 0.9529

JOB |

Energies

Energy Value Units
SCF Done: -695.005781745 Eh
Zero-point correction 0.306858 Eh
Thermal correction to Energy 0.323603 Eh
Thermal correction to Enthalpy 0.324547 Eh
Thermal correction to Gibbs Free Energy 0.261033 Eh
Sum of electronic and zero-point Energies -694.698924 Eh
Sum of electronic and thermal Energies -694.682179 Eh
Sum of electronic and thermal Enthalpies -694.681235 Eh
Sum of electronic and thermal Free Energies -694.744748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2148 0.0187 2.1710 2.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6295 -96.1585 -98.3574 0.3521 -5.0957 0.6100

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