GENERAL INFO

Title: 000255693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H34O5
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: -1195.22675986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7184 4.3431 -0.9312 4.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2420 -154.9774 -162.5049 -20.5821 -16.2321 1.7711

JOB |

Energies

Energy Value Units
SCF Done: -1195.22647306 Eh
Zero-point correction 0.519025 Eh
Thermal correction to Energy 0.544848 Eh
Thermal correction to Enthalpy 0.545792 Eh
Thermal correction to Gibbs Free Energy 0.465002 Eh
Sum of electronic and zero-point Energies -1194.707449 Eh
Sum of electronic and thermal Energies -1194.681625 Eh
Sum of electronic and thermal Enthalpies -1194.680681 Eh
Sum of electronic and thermal Free Energies -1194.761471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6405 4.4528 0.0883 4.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2368 -156.3059 -161.9643 17.1267 -19.8422 -2.5517

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