GENERAL INFO

Title: 000268555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164325
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: -692.416530111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9111 0.6554 0.0256 2.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7339 -91.0254 -103.8537 0.7007 -0.0570 0.3273

JOB |

Energies

Energy Value Units
SCF Done: -692.416530086 Eh
Zero-point correction 0.252926 Eh
Thermal correction to Energy 0.265538 Eh
Thermal correction to Enthalpy 0.266482 Eh
Thermal correction to Gibbs Free Energy 0.214169 Eh
Sum of electronic and zero-point Energies -692.163604 Eh
Sum of electronic and thermal Energies -692.150992 Eh
Sum of electronic and thermal Enthalpies -692.150048 Eh
Sum of electronic and thermal Free Energies -692.202361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9103 0.6578 -0.0219 2.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2205 -90.9920 -103.8570 -0.7274 -0.0599 -0.2547

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