GENERAL INFO

Title: 000272408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171271
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: -729.497117643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3647 -3.2244 3.1425 4.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4515 -102.1517 -99.3290 10.8473 -8.6406 10.7465

JOB |

Energies

Energy Value Units
SCF Done: -729.497151022 Eh
Zero-point correction 0.249441 Eh
Thermal correction to Energy 0.262942 Eh
Thermal correction to Enthalpy 0.263887 Eh
Thermal correction to Gibbs Free Energy 0.209300 Eh
Sum of electronic and zero-point Energies -729.247710 Eh
Sum of electronic and thermal Energies -729.234209 Eh
Sum of electronic and thermal Enthalpies -729.233265 Eh
Sum of electronic and thermal Free Energies -729.287851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0352 3.1197 3.3664 4.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4391 -101.6764 -101.3099 8.9940 8.0096 -11.5381

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