GENERAL INFO

Title: 000276131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O3
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: -768.979586204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5437 -0.6693 -4.7845 5.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6461 -109.3174 -102.1044 -2.1355 12.6856 -1.7323

JOB |

Energies

Energy Value Units
SCF Done: -768.979557241 Eh
Zero-point correction 0.291272 Eh
Thermal correction to Energy 0.306727 Eh
Thermal correction to Enthalpy 0.307671 Eh
Thermal correction to Gibbs Free Energy 0.248949 Eh
Sum of electronic and zero-point Energies -768.688285 Eh
Sum of electronic and thermal Energies -768.672831 Eh
Sum of electronic and thermal Enthalpies -768.671886 Eh
Sum of electronic and thermal Free Energies -768.730609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5313 0.7706 4.7756 5.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6505 -109.0487 -101.6703 2.3912 -13.0503 -2.4463

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