GENERAL INFO

Title: 000080724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -806.580175939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0286 0.0628 1.6705 1.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6810 -99.0513 -123.3800 0.2144 -3.2984 -3.4646

JOB |

Energies

Energy Value Units
SCF Done: -806.580202653 Eh
Zero-point correction 0.268417 Eh
Thermal correction to Energy 0.283694 Eh
Thermal correction to Enthalpy 0.284639 Eh
Thermal correction to Gibbs Free Energy 0.226111 Eh
Sum of electronic and zero-point Energies -806.311785 Eh
Sum of electronic and thermal Energies -806.296508 Eh
Sum of electronic and thermal Enthalpies -806.295564 Eh
Sum of electronic and thermal Free Energies -806.354092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0221 -0.0408 1.6713 1.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6347 -98.9753 -123.5639 0.2652 3.1874 2.9651

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