GENERAL INFO

Title: 000226244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O2
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: -1000.63738390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2627 -2.2641 1.2165 3.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4251 -134.0749 -132.8791 -7.0628 -3.3295 4.7652

JOB |

Energies

Energy Value Units
SCF Done: -1000.63740553 Eh
Zero-point correction 0.376736 Eh
Thermal correction to Energy 0.398077 Eh
Thermal correction to Enthalpy 0.399021 Eh
Thermal correction to Gibbs Free Energy 0.325331 Eh
Sum of electronic and zero-point Energies -1000.260669 Eh
Sum of electronic and thermal Energies -1000.239329 Eh
Sum of electronic and thermal Enthalpies -1000.238384 Eh
Sum of electronic and thermal Free Energies -1000.312074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7958 -0.0550 -1.9756 3.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3150 -134.6029 -137.2513 4.5730 -1.0460 -2.9492

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