GENERAL INFO

Title: 000224182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O
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: -692.380011152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2286 -2.1364 2.9629 3.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6067 -95.9715 -104.3706 -3.7408 0.8219 2.6305

JOB |

Energies

Energy Value Units
SCF Done: -692.379977498 Eh
Zero-point correction 0.248293 Eh
Thermal correction to Energy 0.262982 Eh
Thermal correction to Enthalpy 0.263926 Eh
Thermal correction to Gibbs Free Energy 0.203252 Eh
Sum of electronic and zero-point Energies -692.131685 Eh
Sum of electronic and thermal Energies -692.116995 Eh
Sum of electronic and thermal Enthalpies -692.116051 Eh
Sum of electronic and thermal Free Energies -692.176725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3131 -3.5251 -0.8397 3.8543

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5205 -103.5208 -95.8106 -2.7518 -2.7090 1.1212

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