GENERAL INFO

Title: 000225202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H32O4
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: -1042.69576935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2396 -0.0457 0.6092 0.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2330 -142.9799 -133.4564 3.7294 -2.8293 2.3942

JOB |

Energies

Energy Value Units
SCF Done: -1042.69563189 Eh
Zero-point correction 0.474704 Eh
Thermal correction to Energy 0.501480 Eh
Thermal correction to Enthalpy 0.502424 Eh
Thermal correction to Gibbs Free Energy 0.415762 Eh
Sum of electronic and zero-point Energies -1042.220928 Eh
Sum of electronic and thermal Energies -1042.194152 Eh
Sum of electronic and thermal Enthalpies -1042.193208 Eh
Sum of electronic and thermal Free Energies -1042.279870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2314 -0.1180 -0.6030 0.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0805 -143.6304 -133.1284 -3.7786 -2.5800 -1.4257

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