GENERAL INFO

Title: 000047722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31081
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: -997.277805503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9493 1.5478 1.1190 4.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3818 -119.3249 -145.3733 6.1115 1.3594 1.9984

JOB |

Energies

Energy Value Units
SCF Done: -997.277746401 Eh
Zero-point correction 0.326893 Eh
Thermal correction to Energy 0.345854 Eh
Thermal correction to Enthalpy 0.346799 Eh
Thermal correction to Gibbs Free Energy 0.281122 Eh
Sum of electronic and zero-point Energies -996.950854 Eh
Sum of electronic and thermal Energies -996.931892 Eh
Sum of electronic and thermal Enthalpies -996.930948 Eh
Sum of electronic and thermal Free Energies -996.996624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9977 -1.5143 0.9843 4.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6021 -118.8691 -145.5467 5.4730 -1.1566 -0.7574

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