GENERAL INFO

Title: 000174597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 3
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: -997.250807148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0812 -3.3105 -1.6891 3.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1466 -121.7691 -140.8538 8.9970 -0.1121 -8.0516

JOB |

Energies

Energy Value Units
SCF Done: -997.250812565 Eh
Zero-point correction 0.325336 Eh
Thermal correction to Energy 0.345018 Eh
Thermal correction to Enthalpy 0.345962 Eh
Thermal correction to Gibbs Free Energy 0.278005 Eh
Sum of electronic and zero-point Energies -996.925477 Eh
Sum of electronic and thermal Energies -996.905795 Eh
Sum of electronic and thermal Enthalpies -996.904851 Eh
Sum of electronic and thermal Free Energies -996.972808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1524 3.2678 1.7251 3.8707

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1082 -121.2219 -141.1413 -8.7514 -0.3098 -7.6029

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