GENERAL INFO

Title: 000299254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O2
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: -999.441610587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3512 -0.6410 0.4063 0.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3490 -121.2937 -142.3876 -4.1509 3.0095 1.0933

JOB |

Energies

Energy Value Units
SCF Done: -999.441525221 Eh
Zero-point correction 0.354359 Eh
Thermal correction to Energy 0.375551 Eh
Thermal correction to Enthalpy 0.376495 Eh
Thermal correction to Gibbs Free Energy 0.305560 Eh
Sum of electronic and zero-point Energies -999.087166 Eh
Sum of electronic and thermal Energies -999.065974 Eh
Sum of electronic and thermal Enthalpies -999.065030 Eh
Sum of electronic and thermal Free Energies -999.135965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3782 -0.6341 0.3933 0.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0456 -121.8933 -142.2209 -4.5107 2.9656 1.7829

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