GENERAL INFO

Title: 000240862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O3
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: -804.641866944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8268 2.4845 1.3056 2.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6560 -103.2757 -99.9531 -1.2671 0.7763 2.4904

JOB |

Energies

Energy Value Units
SCF Done: -804.641839372 Eh
Zero-point correction 0.248719 Eh
Thermal correction to Energy 0.264951 Eh
Thermal correction to Enthalpy 0.265895 Eh
Thermal correction to Gibbs Free Energy 0.202097 Eh
Sum of electronic and zero-point Energies -804.393120 Eh
Sum of electronic and thermal Energies -804.376888 Eh
Sum of electronic and thermal Enthalpies -804.375944 Eh
Sum of electronic and thermal Free Energies -804.439742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0701 2.6471 -0.6403 2.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7756 -99.3387 -103.6233 0.7125 1.7567 1.9934

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