GENERAL INFO

Title: 000166972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1077.20128241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 1.4778 1.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2441 -147.9696 -137.6141 10.8609 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1077.20123261 Eh
Zero-point correction 0.413667 Eh
Thermal correction to Energy 0.440211 Eh
Thermal correction to Enthalpy 0.441155 Eh
Thermal correction to Gibbs Free Energy 0.352536 Eh
Sum of electronic and zero-point Energies -1076.787565 Eh
Sum of electronic and thermal Energies -1076.761022 Eh
Sum of electronic and thermal Enthalpies -1076.760077 Eh
Sum of electronic and thermal Free Energies -1076.848697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 1.4774 1.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4689 -150.7433 -137.2976 8.6570 0.0001 -0.0001

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