GENERAL INFO

Title: 000071170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -847.484328328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3337 1.0761 -2.4069 2.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5912 -107.6327 -116.5865 2.0961 -7.3604 3.8808

JOB |

Energies

Energy Value Units
SCF Done: -847.484371583 Eh
Zero-point correction 0.346845 Eh
Thermal correction to Energy 0.365762 Eh
Thermal correction to Enthalpy 0.366706 Eh
Thermal correction to Gibbs Free Energy 0.298830 Eh
Sum of electronic and zero-point Energies -847.137527 Eh
Sum of electronic and thermal Energies -847.118610 Eh
Sum of electronic and thermal Enthalpies -847.117666 Eh
Sum of electronic and thermal Free Energies -847.185542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3473 -1.2388 -2.3254 2.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6746 -108.3691 -116.0028 2.4626 6.6889 -4.6476

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