GENERAL INFO

Title: 000237519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O5
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: -1108.34496709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2833 -6.0240 0.6059 6.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5240 -143.7315 -140.8437 13.8726 -6.8594 1.5293

JOB |

Energies

Energy Value Units
SCF Done: -1108.34495561 Eh
Zero-point correction 0.304154 Eh
Thermal correction to Energy 0.325519 Eh
Thermal correction to Enthalpy 0.326463 Eh
Thermal correction to Gibbs Free Energy 0.253008 Eh
Sum of electronic and zero-point Energies -1108.040802 Eh
Sum of electronic and thermal Energies -1108.019437 Eh
Sum of electronic and thermal Enthalpies -1108.018493 Eh
Sum of electronic and thermal Free Energies -1108.091947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0713 -6.0311 0.5978 6.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2604 -142.2768 -140.4713 -16.8081 -1.7590 -2.1608

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