GENERAL INFO

Title: 000186579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112411
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: -882.932685989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2984 -1.3738 -1.1094 2.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6764 -110.8807 -126.3940 -3.7526 0.8760 -5.2856

JOB |

Energies

Energy Value Units
SCF Done: -882.932741377 Eh
Zero-point correction 0.294769 Eh
Thermal correction to Energy 0.311503 Eh
Thermal correction to Enthalpy 0.312448 Eh
Thermal correction to Gibbs Free Energy 0.251477 Eh
Sum of electronic and zero-point Energies -882.637972 Eh
Sum of electronic and thermal Energies -882.621238 Eh
Sum of electronic and thermal Enthalpies -882.620294 Eh
Sum of electronic and thermal Free Energies -882.681264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4536 1.1347 1.0458 2.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0379 -109.8069 -126.6487 3.0847 -0.1055 -4.5993

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