GENERAL INFO

Title: 000005881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3994
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: -890.062324975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3231 -3.1318 0.5295 3.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4046 -124.9237 -126.6124 -2.6123 7.7901 3.1494

JOB |

Energies

Energy Value Units
SCF Done: -890.062338235 Eh
Zero-point correction 0.428993 Eh
Thermal correction to Energy 0.448906 Eh
Thermal correction to Enthalpy 0.449850 Eh
Thermal correction to Gibbs Free Energy 0.382641 Eh
Sum of electronic and zero-point Energies -889.633346 Eh
Sum of electronic and thermal Energies -889.613432 Eh
Sum of electronic and thermal Enthalpies -889.612488 Eh
Sum of electronic and thermal Free Energies -889.679697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3003 3.1334 0.5755 3.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4290 -124.7340 -126.7786 -2.8318 -7.9792 -3.2285

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