GENERAL INFO

Title: 000066425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 2
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: -888.887836411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9490 0.5290 -1.4698 1.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8731 -124.2616 -128.7002 -16.5081 -5.1856 -2.1555

JOB |

Energies

Energy Value Units
SCF Done: -888.887829848 Eh
Zero-point correction 0.406327 Eh
Thermal correction to Energy 0.426180 Eh
Thermal correction to Enthalpy 0.427124 Eh
Thermal correction to Gibbs Free Energy 0.359733 Eh
Sum of electronic and zero-point Energies -888.481503 Eh
Sum of electronic and thermal Energies -888.461650 Eh
Sum of electronic and thermal Enthalpies -888.460706 Eh
Sum of electronic and thermal Free Energies -888.528097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9410 -0.5507 -1.4670 1.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7670 -124.5516 -128.6837 -16.4610 5.2172 2.0984

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