GENERAL INFO

Title: 000248262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150691
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: -1000.88689835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9560 -0.3544 -2.7971 4.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5100 -133.0850 -133.7725 2.9742 -6.5405 -1.4468

JOB |

Energies

Energy Value Units
SCF Done: -1000.88693105 Eh
Zero-point correction 0.390674 Eh
Thermal correction to Energy 0.413170 Eh
Thermal correction to Enthalpy 0.414114 Eh
Thermal correction to Gibbs Free Energy 0.336255 Eh
Sum of electronic and zero-point Energies -1000.496257 Eh
Sum of electronic and thermal Energies -1000.473761 Eh
Sum of electronic and thermal Enthalpies -1000.472817 Eh
Sum of electronic and thermal Free Energies -1000.550676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9035 -1.3538 2.5351 4.0853

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9120 -134.0652 -132.1634 -0.5792 -6.6953 1.1083

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