GENERAL INFO

Title: 000252781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10O3
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: -802.262545500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8280 -2.6246 1.1510 3.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4246 -90.0882 -112.3968 -0.2453 5.0415 1.8667

JOB |

Energies

Energy Value Units
SCF Done: -802.262555120 Eh
Zero-point correction 0.206406 Eh
Thermal correction to Energy 0.220940 Eh
Thermal correction to Enthalpy 0.221884 Eh
Thermal correction to Gibbs Free Energy 0.164529 Eh
Sum of electronic and zero-point Energies -802.056149 Eh
Sum of electronic and thermal Energies -802.041615 Eh
Sum of electronic and thermal Enthalpies -802.040671 Eh
Sum of electronic and thermal Free Energies -802.098026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9534 2.5758 -1.0511 3.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9324 -90.0667 -112.1070 0.4940 -4.8692 2.2915

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