GENERAL INFO

Title: 000276266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10O3
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: -802.263307103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5474 -3.9436 0.1882 4.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8828 -88.3370 -105.9043 5.9199 -0.0620 -0.7161

JOB |

Energies

Energy Value Units
SCF Done: -802.263292078 Eh
Zero-point correction 0.206555 Eh
Thermal correction to Energy 0.221250 Eh
Thermal correction to Enthalpy 0.222194 Eh
Thermal correction to Gibbs Free Energy 0.163314 Eh
Sum of electronic and zero-point Energies -802.056737 Eh
Sum of electronic and thermal Energies -802.042042 Eh
Sum of electronic and thermal Enthalpies -802.041098 Eh
Sum of electronic and thermal Free Energies -802.099978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8101 -3.8344 0.0284 4.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0969 -87.7514 -105.9376 5.0590 0.1236 0.0320

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