GENERAL INFO

Title: 000180521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 O 3
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: -956.903891843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8604 2.1327 -0.2690 2.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6385 -117.3432 -129.1678 -32.8137 4.1403 -1.0344

JOB |

Energies

Energy Value Units
SCF Done: -956.903946731 Eh
Zero-point correction 0.274930 Eh
Thermal correction to Energy 0.292175 Eh
Thermal correction to Enthalpy 0.293119 Eh
Thermal correction to Gibbs Free Energy 0.228610 Eh
Sum of electronic and zero-point Energies -956.629017 Eh
Sum of electronic and thermal Energies -956.611772 Eh
Sum of electronic and thermal Enthalpies -956.610827 Eh
Sum of electronic and thermal Free Energies -956.675337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8321 2.1739 -0.0120 2.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1382 -118.1109 -129.2434 33.5264 0.0872 -0.0068

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