GENERAL INFO

Title: 000226942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143601
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: -695.034022696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0822 -1.8925 0.0035 1.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4168 -99.3170 -98.7343 -4.1542 -0.2768 0.3174

JOB |

Energies

Energy Value Units
SCF Done: -695.034025572 Eh
Zero-point correction 0.306281 Eh
Thermal correction to Energy 0.324270 Eh
Thermal correction to Enthalpy 0.325214 Eh
Thermal correction to Gibbs Free Energy 0.256225 Eh
Sum of electronic and zero-point Energies -694.727744 Eh
Sum of electronic and thermal Energies -694.709756 Eh
Sum of electronic and thermal Enthalpies -694.708812 Eh
Sum of electronic and thermal Free Energies -694.777801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1008 1.8911 0.0421 1.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5454 -99.2353 -98.7346 4.8371 0.1041 0.0485

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