GENERAL INFO

Title: 000252074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154560
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: -803.439401062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8229 3.0628 1.1237 5.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5804 -103.9334 -110.9340 9.1570 0.5419 1.5297

JOB |

Energies

Energy Value Units
SCF Done: -803.439465431 Eh
Zero-point correction 0.227735 Eh
Thermal correction to Energy 0.242842 Eh
Thermal correction to Enthalpy 0.243786 Eh
Thermal correction to Gibbs Free Energy 0.184068 Eh
Sum of electronic and zero-point Energies -803.211730 Eh
Sum of electronic and thermal Energies -803.196624 Eh
Sum of electronic and thermal Enthalpies -803.195680 Eh
Sum of electronic and thermal Free Energies -803.255397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0427 2.9119 -0.0212 5.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8457 -102.1024 -111.3195 10.8909 -0.0840 0.0587

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