GENERAL INFO

Title: 000298647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O
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: -923.096198577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7983 -0.6461 -0.0104 1.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3411 -125.4549 -126.5514 -2.6354 -3.3322 -4.4158

JOB |

Energies

Energy Value Units
SCF Done: -923.096290767 Eh
Zero-point correction 0.328542 Eh
Thermal correction to Energy 0.347428 Eh
Thermal correction to Enthalpy 0.348372 Eh
Thermal correction to Gibbs Free Energy 0.280559 Eh
Sum of electronic and zero-point Energies -922.767748 Eh
Sum of electronic and thermal Energies -922.748863 Eh
Sum of electronic and thermal Enthalpies -922.747919 Eh
Sum of electronic and thermal Free Energies -922.815732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8507 0.4721 -0.0669 1.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7802 -125.4070 -125.9906 1.8293 3.2695 -4.0534

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