GENERAL INFO

Title: 000135197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -964.020942810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8523 0.0553 -3.2363 3.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2159 -113.3913 -140.1882 -6.3101 5.7976 -0.0561

JOB |

Energies

Energy Value Units
SCF Done: -964.020927438 Eh
Zero-point correction 0.408575 Eh
Thermal correction to Energy 0.430784 Eh
Thermal correction to Enthalpy 0.431729 Eh
Thermal correction to Gibbs Free Energy 0.355222 Eh
Sum of electronic and zero-point Energies -963.612352 Eh
Sum of electronic and thermal Energies -963.590143 Eh
Sum of electronic and thermal Enthalpies -963.589199 Eh
Sum of electronic and thermal Free Energies -963.665706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8807 -0.3878 3.2053 3.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0801 -115.4738 -140.4380 8.8888 -4.8019 1.8929

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