GENERAL INFO

Title: 000285921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O
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: -924.297621524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.4001 -0.2470 1.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3894 -120.3562 -142.8962 -0.0002 0.0013 4.0247

JOB |

Energies

Energy Value Units
SCF Done: -924.297631335 Eh
Zero-point correction 0.351025 Eh
Thermal correction to Energy 0.370533 Eh
Thermal correction to Enthalpy 0.371477 Eh
Thermal correction to Gibbs Free Energy 0.302533 Eh
Sum of electronic and zero-point Energies -923.946606 Eh
Sum of electronic and thermal Energies -923.927098 Eh
Sum of electronic and thermal Enthalpies -923.926154 Eh
Sum of electronic and thermal Free Energies -923.995099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.3969 0.2646 1.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3893 -120.4053 -143.0110 -0.0001 0.0000 -3.7984

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