GENERAL INFO

Title: 000282014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O5
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: -954.911773159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3434 1.1602 -0.2172 1.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9146 -105.7461 -115.7982 -7.4572 -7.8272 9.8370

JOB |

Energies

Energy Value Units
SCF Done: -954.911747535 Eh
Zero-point correction 0.259046 Eh
Thermal correction to Energy 0.276696 Eh
Thermal correction to Enthalpy 0.277640 Eh
Thermal correction to Gibbs Free Energy 0.213494 Eh
Sum of electronic and zero-point Energies -954.652701 Eh
Sum of electronic and thermal Energies -954.635052 Eh
Sum of electronic and thermal Enthalpies -954.634108 Eh
Sum of electronic and thermal Free Energies -954.698254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3381 1.1518 -0.2831 1.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8955 -104.6149 -116.8517 -7.9250 -7.3153 9.2127

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