GENERAL INFO

Title: 000276591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O2
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: -888.855609157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0553 -2.9312 1.8785 3.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2288 -131.1020 -123.6541 -3.1858 -3.3490 4.6181

JOB |

Energies

Energy Value Units
SCF Done: -888.855612945 Eh
Zero-point correction 0.406117 Eh
Thermal correction to Energy 0.425565 Eh
Thermal correction to Enthalpy 0.426509 Eh
Thermal correction to Gibbs Free Energy 0.360112 Eh
Sum of electronic and zero-point Energies -888.449496 Eh
Sum of electronic and thermal Energies -888.430048 Eh
Sum of electronic and thermal Enthalpies -888.429104 Eh
Sum of electronic and thermal Free Energies -888.495501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0479 3.4524 -0.4647 3.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1956 -132.9248 -121.6608 1.7571 4.8195 0.2855

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