GENERAL INFO

Title: 000246604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O
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: -654.368022813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5207 3.1241 0.2997 4.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0394 -88.4944 -97.0152 10.3333 0.9339 0.6004

JOB |

Energies

Energy Value Units
SCF Done: -654.368011228 Eh
Zero-point correction 0.245217 Eh
Thermal correction to Energy 0.258103 Eh
Thermal correction to Enthalpy 0.259047 Eh
Thermal correction to Gibbs Free Energy 0.206049 Eh
Sum of electronic and zero-point Energies -654.122794 Eh
Sum of electronic and thermal Energies -654.109908 Eh
Sum of electronic and thermal Enthalpies -654.108964 Eh
Sum of electronic and thermal Free Energies -654.161962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4710 -3.1648 -0.2865 4.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0881 -89.0928 -96.9999 -10.0678 -0.9230 0.6577

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