GENERAL INFO

Title: 000151315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 O 2
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: -766.373539704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6743 2.6362 0.0844 3.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2020 -101.3574 -110.2505 4.6299 -0.2080 -2.5642

JOB |

Energies

Energy Value Units
SCF Done: -766.373540508 Eh
Zero-point correction 0.233500 Eh
Thermal correction to Energy 0.247017 Eh
Thermal correction to Enthalpy 0.247961 Eh
Thermal correction to Gibbs Free Energy 0.194178 Eh
Sum of electronic and zero-point Energies -766.140040 Eh
Sum of electronic and thermal Energies -766.126524 Eh
Sum of electronic and thermal Enthalpies -766.125580 Eh
Sum of electronic and thermal Free Energies -766.179363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6947 2.6234 0.0756 3.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3107 -100.8745 -110.2141 4.6171 -0.3344 -2.6372

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