GENERAL INFO

Title: 000088281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56607
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: -952.553694443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1244 0.4599 0.0485 7.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6472 -112.4049 -119.6039 -27.8709 -1.3759 0.3206

JOB |

Energies

Energy Value Units
SCF Done: -952.553668320 Eh
Zero-point correction 0.214770 Eh
Thermal correction to Energy 0.230721 Eh
Thermal correction to Enthalpy 0.231665 Eh
Thermal correction to Gibbs Free Energy 0.170604 Eh
Sum of electronic and zero-point Energies -952.338899 Eh
Sum of electronic and thermal Energies -952.322947 Eh
Sum of electronic and thermal Enthalpies -952.322003 Eh
Sum of electronic and thermal Free Energies -952.383065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1318 0.3164 -0.0849 7.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4577 -111.2428 -119.6131 28.1753 0.2044 0.1465

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