GENERAL INFO

Title: 000271314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O5
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: -953.719791085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6560 -6.5472 -0.6323 7.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9084 -123.4280 -109.8893 -2.8423 -9.1323 0.8244

JOB |

Energies

Energy Value Units
SCF Done: -953.719761110 Eh
Zero-point correction 0.235427 Eh
Thermal correction to Energy 0.253608 Eh
Thermal correction to Enthalpy 0.254552 Eh
Thermal correction to Gibbs Free Energy 0.187021 Eh
Sum of electronic and zero-point Energies -953.484334 Eh
Sum of electronic and thermal Energies -953.466153 Eh
Sum of electronic and thermal Enthalpies -953.465209 Eh
Sum of electronic and thermal Free Energies -953.532740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4336 -6.4396 1.8355 7.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9297 -123.4266 -110.2352 -0.0267 -9.3209 2.1832

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