GENERAL INFO

Title: 000275726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18O
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: -961.179591604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2323 1.1680 -1.1554 1.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7987 -130.4113 -133.5234 -0.4784 -2.8422 -1.6869

JOB |

Energies

Energy Value Units
SCF Done: -961.179565853 Eh
Zero-point correction 0.334726 Eh
Thermal correction to Energy 0.353865 Eh
Thermal correction to Enthalpy 0.354809 Eh
Thermal correction to Gibbs Free Energy 0.285767 Eh
Sum of electronic and zero-point Energies -960.844840 Eh
Sum of electronic and thermal Energies -960.825701 Eh
Sum of electronic and thermal Enthalpies -960.824756 Eh
Sum of electronic and thermal Free Energies -960.893799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4903 1.4413 -0.6589 1.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3883 -129.5539 -133.7883 0.6628 -3.1664 -0.7715

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