GENERAL INFO

Title: 000255691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156317
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: -1117.66445774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2946 -2.1038 -0.2124 3.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4125 -143.6977 -154.4064 -7.8034 8.8928 -3.8521

JOB |

Energies

Energy Value Units
SCF Done: -1117.66438763 Eh
Zero-point correction 0.470079 Eh
Thermal correction to Energy 0.493537 Eh
Thermal correction to Enthalpy 0.494482 Eh
Thermal correction to Gibbs Free Energy 0.416688 Eh
Sum of electronic and zero-point Energies -1117.194308 Eh
Sum of electronic and thermal Energies -1117.170850 Eh
Sum of electronic and thermal Enthalpies -1117.169906 Eh
Sum of electronic and thermal Free Energies -1117.247699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2706 2.1530 -0.0130 3.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8618 -144.6079 -153.3828 7.2123 -9.5586 -4.9224

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