GENERAL INFO

Title: 000243747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147492
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: -1120.04961652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9240 -3.1173 1.1336 4.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3896 -152.8673 -159.5296 5.0750 -10.6394 0.0948

JOB |

Energies

Energy Value Units
SCF Done: -1120.04930990 Eh
Zero-point correction 0.515017 Eh
Thermal correction to Energy 0.540109 Eh
Thermal correction to Enthalpy 0.541053 Eh
Thermal correction to Gibbs Free Energy 0.463689 Eh
Sum of electronic and zero-point Energies -1119.534293 Eh
Sum of electronic and thermal Energies -1119.509201 Eh
Sum of electronic and thermal Enthalpies -1119.508256 Eh
Sum of electronic and thermal Free Energies -1119.585621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7901 3.2973 -0.9429 4.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1467 -154.8582 -156.9255 9.9552 5.4422 -2.6663

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