GENERAL INFO

Title: 000226515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O6
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: -1183.46866224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9520 -2.3573 -0.4898 2.5890

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3569 -148.2376 -146.3795 11.1571 5.0201 0.9239

JOB |

Energies

Energy Value Units
SCF Done: -1183.46870585 Eh
Zero-point correction 0.305178 Eh
Thermal correction to Energy 0.328696 Eh
Thermal correction to Enthalpy 0.329640 Eh
Thermal correction to Gibbs Free Energy 0.250004 Eh
Sum of electronic and zero-point Energies -1183.163527 Eh
Sum of electronic and thermal Energies -1183.140010 Eh
Sum of electronic and thermal Enthalpies -1183.139066 Eh
Sum of electronic and thermal Free Energies -1183.218702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0352 -2.3442 0.3693 2.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1470 -147.2291 -146.7386 -13.0711 3.8067 -0.6117

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