GENERAL INFO

Title: 000183222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -881.728757076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3740 1.9961 -0.0610 2.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4979 -108.6892 -126.9860 -14.1246 0.2929 -0.4599

JOB |

Energies

Energy Value Units
SCF Done: -881.728764983 Eh
Zero-point correction 0.272148 Eh
Thermal correction to Energy 0.288519 Eh
Thermal correction to Enthalpy 0.289463 Eh
Thermal correction to Gibbs Free Energy 0.227807 Eh
Sum of electronic and zero-point Energies -881.456617 Eh
Sum of electronic and thermal Energies -881.440246 Eh
Sum of electronic and thermal Enthalpies -881.439302 Eh
Sum of electronic and thermal Free Energies -881.500958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4170 1.9885 -0.0050 2.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8196 -109.0692 -126.9973 13.9909 -0.0094 0.0210

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