GENERAL INFO

Title: 000155206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 7
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: -1105.20134033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7514 1.8564 1.6368 5.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5712 -119.4320 -120.3188 -8.1339 -7.2956 7.7265

JOB |

Energies

Energy Value Units
SCF Done: -1105.20131648 Eh
Zero-point correction 0.266868 Eh
Thermal correction to Energy 0.286799 Eh
Thermal correction to Enthalpy 0.287743 Eh
Thermal correction to Gibbs Free Energy 0.218330 Eh
Sum of electronic and zero-point Energies -1104.934448 Eh
Sum of electronic and thermal Energies -1104.914518 Eh
Sum of electronic and thermal Enthalpies -1104.913574 Eh
Sum of electronic and thermal Free Energies -1104.982986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7293 2.2542 1.1229 5.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4555 -115.8868 -123.9500 -9.5752 -5.3680 6.5455

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