GENERAL INFO

Title: 000155606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 3
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: -842.625961018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0354 5.3799 -1.4648 5.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9378 -112.8862 -104.3904 -4.3819 12.4148 -8.7319

JOB |

Energies

Energy Value Units
SCF Done: -842.625975428 Eh
Zero-point correction 0.255771 Eh
Thermal correction to Energy 0.272556 Eh
Thermal correction to Enthalpy 0.273500 Eh
Thermal correction to Gibbs Free Energy 0.208217 Eh
Sum of electronic and zero-point Energies -842.370205 Eh
Sum of electronic and thermal Energies -842.353419 Eh
Sum of electronic and thermal Enthalpies -842.352475 Eh
Sum of electronic and thermal Free Energies -842.417758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3740 -5.1326 -1.8035 5.9357

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0882 -104.8998 -116.0161 8.9506 -7.9169 -7.3210

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