GENERAL INFO

Title: 000151887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 O 5
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: -952.544208000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0102 -1.2022 -0.0088 1.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7892 -120.4714 -116.8524 1.0354 -0.0279 -0.0457

JOB |

Energies

Energy Value Units
SCF Done: -952.544237805 Eh
Zero-point correction 0.213814 Eh
Thermal correction to Energy 0.230620 Eh
Thermal correction to Enthalpy 0.231564 Eh
Thermal correction to Gibbs Free Energy 0.169609 Eh
Sum of electronic and zero-point Energies -952.330424 Eh
Sum of electronic and thermal Energies -952.313618 Eh
Sum of electronic and thermal Enthalpies -952.312673 Eh
Sum of electronic and thermal Free Energies -952.374629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0214 -1.2020 0.0141 1.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7661 -120.5166 -116.8537 0.2429 0.0232 0.0653

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