GENERAL INFO

Title: 000155910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 4
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: -1039.08219667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3695 -0.2782 2.6646 3.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9710 -145.3491 -146.0909 -10.3400 11.6498 -7.1658

JOB |

Energies

Energy Value Units
SCF Done: -1039.08213983 Eh
Zero-point correction 0.403773 Eh
Thermal correction to Energy 0.429105 Eh
Thermal correction to Enthalpy 0.430049 Eh
Thermal correction to Gibbs Free Energy 0.347019 Eh
Sum of electronic and zero-point Energies -1038.678367 Eh
Sum of electronic and thermal Energies -1038.653035 Eh
Sum of electronic and thermal Enthalpies -1038.652091 Eh
Sum of electronic and thermal Free Energies -1038.735121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5503 0.5128 2.5266 3.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7461 -142.0853 -147.0159 -11.6174 -10.2651 7.9354

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