GENERAL INFO

Title: 000187462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 O 1
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: -691.197516158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0554 3.7718 -0.6633 3.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0339 -94.8445 -97.5069 -12.1912 4.0528 1.3442

JOB |

Energies

Energy Value Units
SCF Done: -691.197525501 Eh
Zero-point correction 0.229044 Eh
Thermal correction to Energy 0.241250 Eh
Thermal correction to Enthalpy 0.242194 Eh
Thermal correction to Gibbs Free Energy 0.190196 Eh
Sum of electronic and zero-point Energies -690.968481 Eh
Sum of electronic and thermal Energies -690.956276 Eh
Sum of electronic and thermal Enthalpies -690.955332 Eh
Sum of electronic and thermal Free Energies -691.007330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1068 -3.7751 0.6381 3.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2757 -94.5301 -97.6750 12.0237 -3.8413 1.6202

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