GENERAL INFO

Title: 000275528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O3
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: -1003.25457247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6671 3.6312 1.8888 4.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7108 -136.5820 -139.9304 -10.2158 2.8405 5.4624

JOB |

Energies

Energy Value Units
SCF Done: -1003.25456864 Eh
Zero-point correction 0.434576 Eh
Thermal correction to Energy 0.457901 Eh
Thermal correction to Enthalpy 0.458845 Eh
Thermal correction to Gibbs Free Energy 0.384223 Eh
Sum of electronic and zero-point Energies -1002.819993 Eh
Sum of electronic and thermal Energies -1002.796668 Eh
Sum of electronic and thermal Enthalpies -1002.795724 Eh
Sum of electronic and thermal Free Energies -1002.870345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6991 -3.6117 1.9144 4.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0386 -136.4440 -140.1468 -10.4113 -2.6485 -5.1236

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