GENERAL INFO

Title: 000281991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O3
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: -1000.81531152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5405 0.1666 4.8591 4.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6623 -127.0483 -144.5694 8.4233 -3.9801 1.0859

JOB |

Energies

Energy Value Units
SCF Done: -1000.81528368 Eh
Zero-point correction 0.386538 Eh
Thermal correction to Energy 0.409757 Eh
Thermal correction to Enthalpy 0.410701 Eh
Thermal correction to Gibbs Free Energy 0.336253 Eh
Sum of electronic and zero-point Energies -1000.428746 Eh
Sum of electronic and thermal Energies -1000.405527 Eh
Sum of electronic and thermal Enthalpies -1000.404583 Eh
Sum of electronic and thermal Free Energies -1000.479030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2004 -2.5439 -4.1736 4.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7537 -130.2415 -141.4698 -5.7148 6.7987 -6.3507

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