GENERAL INFO

Title: 000299085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188344
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: -768.955897705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4754 -0.0709 -0.0635 2.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1869 -95.9388 -105.7973 5.3128 -10.8892 4.1305

JOB |

Energies

Energy Value Units
SCF Done: -768.955887894 Eh
Zero-point correction 0.284648 Eh
Thermal correction to Energy 0.303947 Eh
Thermal correction to Enthalpy 0.304891 Eh
Thermal correction to Gibbs Free Energy 0.236201 Eh
Sum of electronic and zero-point Energies -768.671240 Eh
Sum of electronic and thermal Energies -768.651941 Eh
Sum of electronic and thermal Enthalpies -768.650997 Eh
Sum of electronic and thermal Free Energies -768.719686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4716 -0.1410 0.0891 2.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6553 -98.3349 -102.8486 -8.2072 -9.0100 -5.8395

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