GENERAL INFO

Title: 000111337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -962.801853921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5726 -1.6667 -3.8602 6.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2370 -121.0660 -131.6678 10.2538 -5.0280 -3.2265

JOB |

Energies

Energy Value Units
SCF Done: -962.801720722 Eh
Zero-point correction 0.386916 Eh
Thermal correction to Energy 0.407140 Eh
Thermal correction to Enthalpy 0.408085 Eh
Thermal correction to Gibbs Free Energy 0.339490 Eh
Sum of electronic and zero-point Energies -962.414804 Eh
Sum of electronic and thermal Energies -962.394580 Eh
Sum of electronic and thermal Enthalpies -962.393636 Eh
Sum of electronic and thermal Free Energies -962.462231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5605 -1.4990 3.9462 6.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1047 -120.5713 -132.3026 -9.9930 -4.9526 2.6923

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