GENERAL INFO

Title: 000222803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132377
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: -1117.65176860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3560 -1.9554 -3.2707 7.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7768 -144.2049 -156.5499 3.8915 -18.6571 2.3916

JOB |

Energies

Energy Value Units
SCF Done: -1117.65175837 Eh
Zero-point correction 0.469001 Eh
Thermal correction to Energy 0.493582 Eh
Thermal correction to Enthalpy 0.494526 Eh
Thermal correction to Gibbs Free Energy 0.416441 Eh
Sum of electronic and zero-point Energies -1117.182757 Eh
Sum of electronic and thermal Energies -1117.158177 Eh
Sum of electronic and thermal Enthalpies -1117.157232 Eh
Sum of electronic and thermal Free Energies -1117.235318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3743 1.9095 3.2619 7.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7079 -144.1901 -156.7210 -4.1503 19.0560 2.5288

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