GENERAL INFO

Title: 000217661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O
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: -845.828086260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4316 3.1729 2.1478 3.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6437 -121.3846 -125.3717 11.3820 2.8749 2.4504

JOB |

Energies

Energy Value Units
SCF Done: -845.828101243 Eh
Zero-point correction 0.294124 Eh
Thermal correction to Energy 0.311783 Eh
Thermal correction to Enthalpy 0.312727 Eh
Thermal correction to Gibbs Free Energy 0.245985 Eh
Sum of electronic and zero-point Energies -845.533977 Eh
Sum of electronic and thermal Energies -845.516318 Eh
Sum of electronic and thermal Enthalpies -845.515374 Eh
Sum of electronic and thermal Free Energies -845.582117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4254 -3.8322 -0.0100 3.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2960 -120.4044 -126.6708 10.8304 2.6409 -0.1126

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