GENERAL INFO

Title: 000291687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O3
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: -1002.03943643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1015 -3.3771 -1.6191 3.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7018 -140.6193 -138.2389 5.2431 -14.6053 1.5530

JOB |

Energies

Energy Value Units
SCF Done: -1002.03943304 Eh
Zero-point correction 0.413396 Eh
Thermal correction to Energy 0.435017 Eh
Thermal correction to Enthalpy 0.435961 Eh
Thermal correction to Gibbs Free Energy 0.365645 Eh
Sum of electronic and zero-point Energies -1001.626037 Eh
Sum of electronic and thermal Energies -1001.604416 Eh
Sum of electronic and thermal Enthalpies -1001.603472 Eh
Sum of electronic and thermal Free Energies -1001.673788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1223 3.4045 1.5455 3.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8202 -140.6804 -138.4266 -4.9924 14.6475 1.3840

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