GENERAL INFO

Title: 000190093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116653
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: -997.274918430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6904 -0.6513 -0.9704 1.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5349 -129.5230 -133.9349 -16.2146 5.8303 -4.0925

JOB |

Energies

Energy Value Units
SCF Done: -997.274926544 Eh
Zero-point correction 0.325966 Eh
Thermal correction to Energy 0.345492 Eh
Thermal correction to Enthalpy 0.346436 Eh
Thermal correction to Gibbs Free Energy 0.278997 Eh
Sum of electronic and zero-point Energies -996.948961 Eh
Sum of electronic and thermal Energies -996.929435 Eh
Sum of electronic and thermal Enthalpies -996.928491 Eh
Sum of electronic and thermal Free Energies -996.995930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6753 -0.6220 -1.0001 1.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4330 -128.0939 -134.3114 -16.0411 4.7139 -4.0561

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