GENERAL INFO

Title: 000119601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90242
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: -997.272349354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4522 -1.3170 0.9114 1.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8166 -129.1468 -138.2581 2.3118 0.5336 -3.7345

JOB |

Energies

Energy Value Units
SCF Done: -997.272311514 Eh
Zero-point correction 0.325938 Eh
Thermal correction to Energy 0.345184 Eh
Thermal correction to Enthalpy 0.346128 Eh
Thermal correction to Gibbs Free Energy 0.279538 Eh
Sum of electronic and zero-point Energies -996.946373 Eh
Sum of electronic and thermal Energies -996.927127 Eh
Sum of electronic and thermal Enthalpies -996.926183 Eh
Sum of electronic and thermal Free Energies -996.992774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3967 1.3490 0.8905 1.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1983 -128.8628 -138.3519 3.0581 -1.0704 3.5264

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