GENERAL INFO

Title: 000001062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -1040.28733344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8445 -0.1942 -1.3478 1.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7116 -131.9890 -135.8886 -0.0690 2.5395 12.0996

JOB |

Energies

Energy Value Units
SCF Done: -1040.28734386 Eh
Zero-point correction 0.426615 Eh
Thermal correction to Energy 0.454257 Eh
Thermal correction to Enthalpy 0.455201 Eh
Thermal correction to Gibbs Free Energy 0.366446 Eh
Sum of electronic and zero-point Energies -1039.860729 Eh
Sum of electronic and thermal Energies -1039.833087 Eh
Sum of electronic and thermal Enthalpies -1039.832143 Eh
Sum of electronic and thermal Free Energies -1039.920898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7579 -1.3947 0.2216 1.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7441 -126.7888 -140.8879 -0.7406 1.0876 10.3535

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