GENERAL INFO

Title: 000150722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 O 3
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: -802.274770492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2917 -1.8460 -0.0669 2.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8527 -108.1711 -105.9700 -4.7780 0.3208 0.1236

JOB |

Energies

Energy Value Units
SCF Done: -802.274771067 Eh
Zero-point correction 0.207087 Eh
Thermal correction to Energy 0.221563 Eh
Thermal correction to Enthalpy 0.222508 Eh
Thermal correction to Gibbs Free Energy 0.165277 Eh
Sum of electronic and zero-point Energies -802.067684 Eh
Sum of electronic and thermal Energies -802.053208 Eh
Sum of electronic and thermal Enthalpies -802.052263 Eh
Sum of electronic and thermal Free Energies -802.109494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2960 -1.8428 0.0717 2.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8983 -108.2806 -105.9686 4.9105 0.3415 -0.1141

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