GENERAL INFO

Title: 000221185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129849
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: -802.254362080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1592 -2.1902 -1.7241 4.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6745 -88.8970 -109.1999 2.3240 -6.3808 -3.7837

JOB |

Energies

Energy Value Units
SCF Done: -802.254340359 Eh
Zero-point correction 0.206909 Eh
Thermal correction to Energy 0.221666 Eh
Thermal correction to Enthalpy 0.222610 Eh
Thermal correction to Gibbs Free Energy 0.163890 Eh
Sum of electronic and zero-point Energies -802.047431 Eh
Sum of electronic and thermal Energies -802.032674 Eh
Sum of electronic and thermal Enthalpies -802.031730 Eh
Sum of electronic and thermal Free Energies -802.090451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2548 1.8997 1.8836 4.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9776 -88.3997 -109.1054 -3.5708 6.5849 -0.5343

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