GENERAL INFO

Title: 000247732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30O2
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: -891.272423395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3420 -2.0242 2.2086 3.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6773 -129.3389 -127.9440 -11.3222 -0.9173 3.2200

JOB |

Energies

Energy Value Units
SCF Done: -891.272504643 Eh
Zero-point correction 0.452614 Eh
Thermal correction to Energy 0.472626 Eh
Thermal correction to Enthalpy 0.473570 Eh
Thermal correction to Gibbs Free Energy 0.406536 Eh
Sum of electronic and zero-point Energies -890.819891 Eh
Sum of electronic and thermal Energies -890.799878 Eh
Sum of electronic and thermal Enthalpies -890.798934 Eh
Sum of electronic and thermal Free Energies -890.865968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2832 2.0503 2.1929 3.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4599 -129.6103 -127.8332 -11.8087 0.3706 -3.3251

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