GENERAL INFO

Title: 000189537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -802.280650512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2257 1.6957 -0.0402 3.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0171 -77.9079 -108.9759 3.8620 -0.0725 -0.0125

JOB |

Energies

Energy Value Units
SCF Done: -802.280636755 Eh
Zero-point correction 0.208194 Eh
Thermal correction to Energy 0.222079 Eh
Thermal correction to Enthalpy 0.223023 Eh
Thermal correction to Gibbs Free Energy 0.166973 Eh
Sum of electronic and zero-point Energies -802.072443 Eh
Sum of electronic and thermal Energies -802.058558 Eh
Sum of electronic and thermal Enthalpies -802.057614 Eh
Sum of electronic and thermal Free Energies -802.113664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2432 1.6625 0.0009 3.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3969 -77.7405 -108.9740 3.2834 0.0018 0.0016

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