GENERAL INFO

Title: 000259290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O
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: -691.226744102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7148 -3.2131 0.2294 3.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1963 -93.6807 -103.8463 -9.7898 3.0725 -2.1441

JOB |

Energies

Energy Value Units
SCF Done: -691.226840637 Eh
Zero-point correction 0.228061 Eh
Thermal correction to Energy 0.241250 Eh
Thermal correction to Enthalpy 0.242194 Eh
Thermal correction to Gibbs Free Energy 0.187542 Eh
Sum of electronic and zero-point Energies -690.998780 Eh
Sum of electronic and thermal Energies -690.985591 Eh
Sum of electronic and thermal Enthalpies -690.984647 Eh
Sum of electronic and thermal Free Energies -691.039299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8678 3.1826 0.0578 3.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9419 -91.5771 -104.3777 -10.4612 -0.1795 -0.1552

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