GENERAL INFO

Title: 000221269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H34O4
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: -1120.05445635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4870 -1.3443 -0.6528 1.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6033 -143.6906 -163.2468 -1.0448 -13.0626 -0.8028

JOB |

Energies

Energy Value Units
SCF Done: -1120.05444253 Eh
Zero-point correction 0.509290 Eh
Thermal correction to Energy 0.537684 Eh
Thermal correction to Enthalpy 0.538629 Eh
Thermal correction to Gibbs Free Energy 0.443700 Eh
Sum of electronic and zero-point Energies -1119.545152 Eh
Sum of electronic and thermal Energies -1119.516758 Eh
Sum of electronic and thermal Enthalpies -1119.515814 Eh
Sum of electronic and thermal Free Energies -1119.610743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9233 -1.1449 0.5551 1.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9653 -146.3841 -163.0299 5.2794 -11.5169 6.3447

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