GENERAL INFO

Title: 000095935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 O 5
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: -1108.33073824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2753 4.2061 0.0208 6.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0654 -139.6609 -132.8046 -24.6707 -0.1050 -0.0293

JOB |

Energies

Energy Value Units
SCF Done: -1108.33074369 Eh
Zero-point correction 0.303752 Eh
Thermal correction to Energy 0.325267 Eh
Thermal correction to Enthalpy 0.326211 Eh
Thermal correction to Gibbs Free Energy 0.248371 Eh
Sum of electronic and zero-point Energies -1108.026992 Eh
Sum of electronic and thermal Energies -1108.005477 Eh
Sum of electronic and thermal Enthalpies -1108.004533 Eh
Sum of electronic and thermal Free Energies -1108.082372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2010 4.2976 0.0004 6.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1116 -141.0238 -132.8045 -24.3410 0.0006 0.0244

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