GENERAL INFO

Title: 000124590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1079.43918050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5541 0.1273 -2.3736 2.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0689 -150.6885 -144.4999 -6.2120 -6.1542 -2.4322

JOB |

Energies

Energy Value Units
SCF Done: -1079.43917553 Eh
Zero-point correction 0.452272 Eh
Thermal correction to Energy 0.481181 Eh
Thermal correction to Enthalpy 0.482125 Eh
Thermal correction to Gibbs Free Energy 0.388902 Eh
Sum of electronic and zero-point Energies -1078.986904 Eh
Sum of electronic and thermal Energies -1078.957995 Eh
Sum of electronic and thermal Enthalpies -1078.957051 Eh
Sum of electronic and thermal Free Energies -1079.050274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4943 -0.3751 -2.3611 2.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4971 -139.9103 -144.3548 -11.0228 6.7543 -1.7941

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