GENERAL INFO

Title: 000107325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 2
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: -729.423178953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6131 -0.6982 0.3571 0.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0294 -92.4538 -102.0647 -9.4195 0.8464 -1.5606

JOB |

Energies

Energy Value Units
SCF Done: -729.423175564 Eh
Zero-point correction 0.246914 Eh
Thermal correction to Energy 0.261608 Eh
Thermal correction to Enthalpy 0.262552 Eh
Thermal correction to Gibbs Free Energy 0.203210 Eh
Sum of electronic and zero-point Energies -729.176261 Eh
Sum of electronic and thermal Energies -729.161567 Eh
Sum of electronic and thermal Enthalpies -729.160623 Eh
Sum of electronic and thermal Free Energies -729.219965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6225 0.7019 0.3328 0.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9760 -92.2370 -102.0751 -9.2480 -0.5833 1.5268

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