GENERAL INFO

Title: 000149705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82956
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: -881.770522702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5606 1.3227 0.9749 1.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0216 -110.2171 -123.8230 -5.1347 -1.9626 -3.6729

JOB |

Energies

Energy Value Units
SCF Done: -881.770535679 Eh
Zero-point correction 0.272831 Eh
Thermal correction to Energy 0.288360 Eh
Thermal correction to Enthalpy 0.289304 Eh
Thermal correction to Gibbs Free Energy 0.229319 Eh
Sum of electronic and zero-point Energies -881.497705 Eh
Sum of electronic and thermal Energies -881.482176 Eh
Sum of electronic and thermal Enthalpies -881.481231 Eh
Sum of electronic and thermal Free Energies -881.541217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6059 1.2476 1.0444 1.7363

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2409 -109.3655 -124.2362 -4.9899 -2.0455 -2.9151

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