GENERAL INFO

Title: 000227596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143068
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: -888.870472653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6753 -0.0560 -1.1295 1.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0819 -117.9616 -129.3503 -17.4451 -5.6294 -1.4404

JOB |

Energies

Energy Value Units
SCF Done: -888.870469441 Eh
Zero-point correction 0.407037 Eh
Thermal correction to Energy 0.426421 Eh
Thermal correction to Enthalpy 0.427365 Eh
Thermal correction to Gibbs Free Energy 0.360477 Eh
Sum of electronic and zero-point Energies -888.463432 Eh
Sum of electronic and thermal Energies -888.444048 Eh
Sum of electronic and thermal Enthalpies -888.443104 Eh
Sum of electronic and thermal Free Energies -888.509992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6787 0.0638 -1.1271 1.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6127 -118.3586 -129.2713 -17.5009 5.5261 1.4274

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