GENERAL INFO

Title: 000182743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1078.42131044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7049 -4.7881 0.8623 7.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3792 -148.1091 -149.5787 -2.0672 6.0323 5.6982

JOB |

Energies

Energy Value Units
SCF Done: -1078.42130348 Eh
Zero-point correction 0.439302 Eh
Thermal correction to Energy 0.463223 Eh
Thermal correction to Enthalpy 0.464167 Eh
Thermal correction to Gibbs Free Energy 0.388754 Eh
Sum of electronic and zero-point Energies -1077.982002 Eh
Sum of electronic and thermal Energies -1077.958080 Eh
Sum of electronic and thermal Enthalpies -1077.957136 Eh
Sum of electronic and thermal Free Energies -1078.032549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6807 4.8154 -0.8697 7.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4001 -148.3093 -149.5733 2.0455 -5.6777 5.7313

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