GENERAL INFO

Title: 000135583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68840
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: -997.250808769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0944 -3.3002 -1.6955 3.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1589 -121.7013 -140.9087 9.0236 0.0417 -7.9655

JOB |

Energies

Energy Value Units
SCF Done: -997.250812766 Eh
Zero-point correction 0.325333 Eh
Thermal correction to Energy 0.345016 Eh
Thermal correction to Enthalpy 0.345960 Eh
Thermal correction to Gibbs Free Energy 0.277997 Eh
Sum of electronic and zero-point Energies -996.925480 Eh
Sum of electronic and thermal Energies -996.905797 Eh
Sum of electronic and thermal Enthalpies -996.904852 Eh
Sum of electronic and thermal Free Energies -996.972816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1540 3.2619 1.7299 3.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1055 -121.2061 -141.1639 -8.7349 -0.3204 -7.6072

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