GENERAL INFO

Title: 000175127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -890.055207518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6930 0.4778 -1.6228 1.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6961 -125.6495 -129.5630 -4.5293 2.6805 9.4715

JOB |

Energies

Energy Value Units
SCF Done: -890.055134546 Eh
Zero-point correction 0.423157 Eh
Thermal correction to Energy 0.445059 Eh
Thermal correction to Enthalpy 0.446004 Eh
Thermal correction to Gibbs Free Energy 0.367327 Eh
Sum of electronic and zero-point Energies -889.631977 Eh
Sum of electronic and thermal Energies -889.610075 Eh
Sum of electronic and thermal Enthalpies -889.609131 Eh
Sum of electronic and thermal Free Energies -889.687807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7326 0.2706 -1.6528 1.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4841 -125.5051 -130.7616 -4.5405 1.8484 9.3387

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