GENERAL INFO

Title: 000179166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110278
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: -997.236927907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1585 0.2249 1.7732 2.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6477 -116.6461 -132.4963 -1.6672 -4.6212 -1.6330

JOB |

Energies

Energy Value Units
SCF Done: -997.236882237 Eh
Zero-point correction 0.323865 Eh
Thermal correction to Energy 0.343498 Eh
Thermal correction to Enthalpy 0.344442 Eh
Thermal correction to Gibbs Free Energy 0.272192 Eh
Sum of electronic and zero-point Energies -996.913017 Eh
Sum of electronic and thermal Energies -996.893384 Eh
Sum of electronic and thermal Enthalpies -996.892440 Eh
Sum of electronic and thermal Free Energies -996.964690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2596 -0.3399 1.6839 2.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9527 -119.8616 -133.0505 -5.3607 -3.0660 -3.4178

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