GENERAL INFO

Title: 000095512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -807.756489407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7638 -0.5898 -1.0630 2.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8822 -117.6020 -107.8867 -1.6579 4.7651 -1.4177

JOB |

Energies

Energy Value Units
SCF Done: -807.756439719 Eh
Zero-point correction 0.289152 Eh
Thermal correction to Energy 0.305676 Eh
Thermal correction to Enthalpy 0.306621 Eh
Thermal correction to Gibbs Free Energy 0.242282 Eh
Sum of electronic and zero-point Energies -807.467288 Eh
Sum of electronic and thermal Energies -807.450763 Eh
Sum of electronic and thermal Enthalpies -807.449819 Eh
Sum of electronic and thermal Free Energies -807.514157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8291 -1.0706 -0.3108 2.1420

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5468 -114.6453 -111.2750 1.3608 4.2856 4.4829

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