GENERAL INFO

Title: 000125573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65914
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: -953.697595700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1741 0.2897 0.0013 4.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9280 -129.8098 -115.7384 -13.8459 0.0110 -0.0224

JOB |

Energies

Energy Value Units
SCF Done: -953.697596812 Eh
Zero-point correction 0.235585 Eh
Thermal correction to Energy 0.252653 Eh
Thermal correction to Enthalpy 0.253597 Eh
Thermal correction to Gibbs Free Energy 0.191046 Eh
Sum of electronic and zero-point Energies -953.462012 Eh
Sum of electronic and thermal Energies -953.444944 Eh
Sum of electronic and thermal Enthalpies -953.444000 Eh
Sum of electronic and thermal Free Energies -953.506551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1760 0.2592 -0.0013 4.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9345 -130.0258 -115.7383 13.2360 0.0117 0.0224

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