GENERAL INFO

Title: 000186578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112412
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: -882.920618685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5026 1.1389 1.9763 2.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6046 -110.8642 -128.4690 -1.9379 -9.1705 0.7684

JOB |

Energies

Energy Value Units
SCF Done: -882.920632442 Eh
Zero-point correction 0.294227 Eh
Thermal correction to Energy 0.310923 Eh
Thermal correction to Enthalpy 0.311867 Eh
Thermal correction to Gibbs Free Energy 0.251165 Eh
Sum of electronic and zero-point Energies -882.626406 Eh
Sum of electronic and thermal Energies -882.609710 Eh
Sum of electronic and thermal Enthalpies -882.608766 Eh
Sum of electronic and thermal Free Energies -882.669467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4859 1.5083 1.7159 2.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5668 -110.3736 -128.5944 -3.6249 -7.7540 -1.8834

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