GENERAL INFO

Title: 000231234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O3
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: -803.409082852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6695 0.6619 3.3679 3.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7075 -99.6008 -106.5499 0.6513 -0.6314 -0.3820

JOB |

Energies

Energy Value Units
SCF Done: -803.409088387 Eh
Zero-point correction 0.229451 Eh
Thermal correction to Energy 0.244275 Eh
Thermal correction to Enthalpy 0.245219 Eh
Thermal correction to Gibbs Free Energy 0.184767 Eh
Sum of electronic and zero-point Energies -803.179637 Eh
Sum of electronic and thermal Energies -803.164814 Eh
Sum of electronic and thermal Enthalpies -803.163870 Eh
Sum of electronic and thermal Free Energies -803.224322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6479 -3.4397 -0.1495 3.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8759 -105.7594 -99.5525 -0.3615 1.0315 0.7186

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