GENERAL INFO

Title: 000161862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -846.301631034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9204 1.4507 0.0506 3.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2700 -120.1760 -113.7823 -6.8726 -0.1969 0.1898

JOB |

Energies

Energy Value Units
SCF Done: -846.301630510 Eh
Zero-point correction 0.324962 Eh
Thermal correction to Energy 0.342393 Eh
Thermal correction to Enthalpy 0.343338 Eh
Thermal correction to Gibbs Free Energy 0.277461 Eh
Sum of electronic and zero-point Energies -845.976668 Eh
Sum of electronic and thermal Energies -845.959237 Eh
Sum of electronic and thermal Enthalpies -845.958293 Eh
Sum of electronic and thermal Free Energies -846.024169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9243 -1.4428 0.0492 3.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2943 -120.2908 -113.7824 -7.0780 0.1894 -0.1950

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