GENERAL INFO

Title: 000263373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O2
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: -690.253184819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9244 0.1202 -0.9650 1.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9203 -82.8692 -97.4145 -3.8996 2.8757 -1.3683

JOB |

Energies

Energy Value Units
SCF Done: -690.253178648 Eh
Zero-point correction 0.219951 Eh
Thermal correction to Energy 0.233300 Eh
Thermal correction to Enthalpy 0.234245 Eh
Thermal correction to Gibbs Free Energy 0.178705 Eh
Sum of electronic and zero-point Energies -690.033228 Eh
Sum of electronic and thermal Energies -690.019878 Eh
Sum of electronic and thermal Enthalpies -690.018934 Eh
Sum of electronic and thermal Free Energies -690.074473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7650 0.6314 0.9037 1.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2423 -85.6024 -97.3342 2.1918 2.3642 -1.7075

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