GENERAL INFO

Title: 000005880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -891.274171807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3092 2.0968 -2.1985 3.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7872 -129.9319 -129.4348 11.2039 1.9173 3.4890

JOB |

Energies

Energy Value Units
SCF Done: -891.274311548 Eh
Zero-point correction 0.453036 Eh
Thermal correction to Energy 0.472934 Eh
Thermal correction to Enthalpy 0.473878 Eh
Thermal correction to Gibbs Free Energy 0.407129 Eh
Sum of electronic and zero-point Energies -890.821276 Eh
Sum of electronic and thermal Energies -890.801377 Eh
Sum of electronic and thermal Enthalpies -890.800433 Eh
Sum of electronic and thermal Free Energies -890.867182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2664 2.1548 2.1475 3.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7369 -130.2261 -129.2262 -11.3807 1.6812 -3.6235

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