GENERAL INFO

Title: 000160712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 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: -951.360335474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4162 -4.4895 0.0717 4.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6583 -119.9332 -114.9410 -18.5691 0.1538 0.2393

JOB |

Energies

Energy Value Units
SCF Done: -951.360334937 Eh
Zero-point correction 0.192640 Eh
Thermal correction to Energy 0.207921 Eh
Thermal correction to Enthalpy 0.208865 Eh
Thermal correction to Gibbs Free Energy 0.150000 Eh
Sum of electronic and zero-point Energies -951.167695 Eh
Sum of electronic and thermal Energies -951.152414 Eh
Sum of electronic and thermal Enthalpies -951.151470 Eh
Sum of electronic and thermal Free Energies -951.210335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4172 4.4898 0.0048 4.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4374 -119.8050 -114.9358 -18.1940 0.0211 -0.0009

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