GENERAL INFO

Title: 000190194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116585
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: -882.920409264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3119 1.2829 -2.0371 2.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1076 -111.4030 -127.9231 2.8447 -9.8819 -3.3262

JOB |

Energies

Energy Value Units
SCF Done: -882.920404627 Eh
Zero-point correction 0.294201 Eh
Thermal correction to Energy 0.310897 Eh
Thermal correction to Enthalpy 0.311841 Eh
Thermal correction to Gibbs Free Energy 0.251169 Eh
Sum of electronic and zero-point Energies -882.626203 Eh
Sum of electronic and thermal Energies -882.609508 Eh
Sum of electronic and thermal Enthalpies -882.608564 Eh
Sum of electronic and thermal Free Energies -882.669236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3295 -1.6299 1.7692 2.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0368 -110.2534 -128.5368 -4.3122 8.7331 -0.5063

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