GENERAL INFO

Title: 000249933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O2
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: -729.503403420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1086 1.4701 -1.2292 1.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9095 -98.0400 -99.6366 -1.2768 1.1340 -5.9960

JOB |

Energies

Energy Value Units
SCF Done: -729.503369922 Eh
Zero-point correction 0.245372 Eh
Thermal correction to Energy 0.260407 Eh
Thermal correction to Enthalpy 0.261351 Eh
Thermal correction to Gibbs Free Energy 0.200710 Eh
Sum of electronic and zero-point Energies -729.257997 Eh
Sum of electronic and thermal Energies -729.242963 Eh
Sum of electronic and thermal Enthalpies -729.242019 Eh
Sum of electronic and thermal Free Energies -729.302660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1024 1.9161 0.0366 1.9192

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9100 -92.4439 -104.8850 -1.8949 0.0208 0.0155

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