GENERAL INFO

Title: 000242500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O4
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: -1117.65672432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2566 0.3274 -3.0446 4.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7944 -156.1425 -149.6840 11.4587 -10.4253 8.0694

JOB |

Energies

Energy Value Units
SCF Done: -1117.65670923 Eh
Zero-point correction 0.469258 Eh
Thermal correction to Energy 0.493908 Eh
Thermal correction to Enthalpy 0.494852 Eh
Thermal correction to Gibbs Free Energy 0.417124 Eh
Sum of electronic and zero-point Energies -1117.187452 Eh
Sum of electronic and thermal Energies -1117.162801 Eh
Sum of electronic and thermal Enthalpies -1117.161857 Eh
Sum of electronic and thermal Free Energies -1117.239585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2230 -0.3289 3.0800 4.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0271 -156.1680 -149.7362 -11.4846 10.9345 8.2647

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