GENERAL INFO

Title: 000296697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O2
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: -998.226067687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0751 -1.7189 -1.0680 2.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3931 -135.8941 -134.7093 1.3483 -4.7616 4.0245

JOB |

Energies

Energy Value Units
SCF Done: -998.226022641 Eh
Zero-point correction 0.330264 Eh
Thermal correction to Energy 0.351191 Eh
Thermal correction to Enthalpy 0.352135 Eh
Thermal correction to Gibbs Free Energy 0.275699 Eh
Sum of electronic and zero-point Energies -997.895759 Eh
Sum of electronic and thermal Energies -997.874832 Eh
Sum of electronic and thermal Enthalpies -997.873888 Eh
Sum of electronic and thermal Free Energies -997.950323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1058 1.8158 -0.8907 2.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2602 -135.3801 -135.6156 0.2001 4.5276 -4.1374

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