GENERAL INFO

Title: 000276265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172578
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: -802.264656049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7451 2.2462 -0.2177 3.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4750 -106.8844 -105.9073 13.3727 -2.7472 0.0429

JOB |

Energies

Energy Value Units
SCF Done: -802.264672081 Eh
Zero-point correction 0.206434 Eh
Thermal correction to Energy 0.220274 Eh
Thermal correction to Enthalpy 0.221218 Eh
Thermal correction to Gibbs Free Energy 0.164563 Eh
Sum of electronic and zero-point Energies -802.058238 Eh
Sum of electronic and thermal Energies -802.044398 Eh
Sum of electronic and thermal Enthalpies -802.043454 Eh
Sum of electronic and thermal Free Energies -802.100110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9226 -2.0211 0.0319 3.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5191 -104.7039 -105.9449 16.1795 0.0584 -0.0780

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