GENERAL INFO

Title: 000243967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147317
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: -1117.65050481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9312 1.5320 -2.6179 4.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3665 -140.0557 -154.9022 -12.7189 -23.3525 5.0908

JOB |

Energies

Energy Value Units
SCF Done: -1117.65050633 Eh
Zero-point correction 0.469125 Eh
Thermal correction to Energy 0.493826 Eh
Thermal correction to Enthalpy 0.494770 Eh
Thermal correction to Gibbs Free Energy 0.416372 Eh
Sum of electronic and zero-point Energies -1117.181382 Eh
Sum of electronic and thermal Energies -1117.156680 Eh
Sum of electronic and thermal Enthalpies -1117.155736 Eh
Sum of electronic and thermal Free Energies -1117.234134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9243 -1.5483 2.6162 4.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4466 -140.3173 -155.1215 12.5745 23.9811 5.1829

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