GENERAL INFO

Title: 000152175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -882.903083260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0789 -1.9277 -0.4511 2.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7249 -105.7590 -132.5308 5.0750 -2.1335 -3.0901

JOB |

Energies

Energy Value Units
SCF Done: -882.903068700 Eh
Zero-point correction 0.293218 Eh
Thermal correction to Energy 0.310690 Eh
Thermal correction to Enthalpy 0.311634 Eh
Thermal correction to Gibbs Free Energy 0.248465 Eh
Sum of electronic and zero-point Energies -882.609850 Eh
Sum of electronic and thermal Energies -882.592379 Eh
Sum of electronic and thermal Enthalpies -882.591435 Eh
Sum of electronic and thermal Free Energies -882.654604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1068 1.9129 0.4472 2.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4996 -105.7593 -132.6001 -4.8816 1.8447 -2.9273

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