GENERAL INFO

Title: 000245775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O3
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: -997.298447217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3476 0.4792 1.1027 2.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0612 -138.4466 -141.5045 2.3508 -7.6187 7.1304

JOB |

Energies

Energy Value Units
SCF Done: -997.298418439 Eh
Zero-point correction 0.323754 Eh
Thermal correction to Energy 0.344263 Eh
Thermal correction to Enthalpy 0.345207 Eh
Thermal correction to Gibbs Free Energy 0.272441 Eh
Sum of electronic and zero-point Energies -996.974664 Eh
Sum of electronic and thermal Energies -996.954156 Eh
Sum of electronic and thermal Enthalpies -996.953211 Eh
Sum of electronic and thermal Free Energies -997.025978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1487 0.8456 -1.2746 2.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2970 -148.4143 -132.3039 -1.3595 -0.9977 0.2697

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