GENERAL INFO

Title: 000160100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -953.723421843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5288 3.4147 -0.1334 6.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3401 -124.2529 -115.6064 -1.9269 0.6399 0.7338

JOB |

Energies

Energy Value Units
SCF Done: -953.723408519 Eh
Zero-point correction 0.235939 Eh
Thermal correction to Energy 0.252743 Eh
Thermal correction to Enthalpy 0.253687 Eh
Thermal correction to Gibbs Free Energy 0.189155 Eh
Sum of electronic and zero-point Energies -953.487470 Eh
Sum of electronic and thermal Energies -953.470666 Eh
Sum of electronic and thermal Enthalpies -953.469721 Eh
Sum of electronic and thermal Free Energies -953.534254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5362 3.4024 0.1429 6.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0584 -124.1641 -115.6020 -2.3030 0.0512 0.0688

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