GENERAL INFO

Title: 000024468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 3
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: -845.074575496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6552 1.9366 0.0535 2.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4792 -109.9782 -116.5604 -18.6009 15.1125 0.7362

JOB |

Energies

Energy Value Units
SCF Done: -845.074630125 Eh
Zero-point correction 0.300628 Eh
Thermal correction to Energy 0.319076 Eh
Thermal correction to Enthalpy 0.320020 Eh
Thermal correction to Gibbs Free Energy 0.253185 Eh
Sum of electronic and zero-point Energies -844.774003 Eh
Sum of electronic and thermal Energies -844.755554 Eh
Sum of electronic and thermal Enthalpies -844.754610 Eh
Sum of electronic and thermal Free Energies -844.821445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6530 1.9254 -0.2363 2.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2233 -110.4616 -117.5838 20.6505 12.1693 -2.8354

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