GENERAL INFO

Title: 000226516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O6
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: -1184.64834567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1394 0.2962 -0.4827 0.5833

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8138 -148.4456 -140.3569 -0.0075 -6.7559 -4.5041

JOB |

Energies

Energy Value Units
SCF Done: -1184.64830443 Eh
Zero-point correction 0.326663 Eh
Thermal correction to Energy 0.351531 Eh
Thermal correction to Enthalpy 0.352475 Eh
Thermal correction to Gibbs Free Energy 0.268304 Eh
Sum of electronic and zero-point Energies -1184.321642 Eh
Sum of electronic and thermal Energies -1184.296773 Eh
Sum of electronic and thermal Enthalpies -1184.295829 Eh
Sum of electronic and thermal Free Energies -1184.380000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1679 0.5471 0.1117 0.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2992 -138.8977 -149.4515 -6.9312 -3.1713 3.7138

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