GENERAL INFO

Title: 000213821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30O3
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: -966.401706355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8674 2.4718 -0.1961 2.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8092 -128.8213 -141.5345 14.3181 -19.1866 -9.0620

JOB |

Energies

Energy Value Units
SCF Done: -966.401615646 Eh
Zero-point correction 0.448283 Eh
Thermal correction to Energy 0.473566 Eh
Thermal correction to Enthalpy 0.474510 Eh
Thermal correction to Gibbs Free Energy 0.387507 Eh
Sum of electronic and zero-point Energies -965.953333 Eh
Sum of electronic and thermal Energies -965.928050 Eh
Sum of electronic and thermal Enthalpies -965.927106 Eh
Sum of electronic and thermal Free Energies -966.014109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8423 1.4239 -2.0403 2.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3708 -129.9978 -140.7656 -24.2444 3.1632 -9.4203

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