GENERAL INFO

Title: 000230957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140465
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: -729.499774299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1979 0.9963 1.0578 1.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5814 -98.9139 -98.4862 0.4460 -0.3959 6.2308

JOB |

Energies

Energy Value Units
SCF Done: -729.499725425 Eh
Zero-point correction 0.245544 Eh
Thermal correction to Energy 0.261186 Eh
Thermal correction to Enthalpy 0.262130 Eh
Thermal correction to Gibbs Free Energy 0.198449 Eh
Sum of electronic and zero-point Energies -729.254181 Eh
Sum of electronic and thermal Energies -729.238540 Eh
Sum of electronic and thermal Enthalpies -729.237596 Eh
Sum of electronic and thermal Free Energies -729.301277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1601 -1.4570 0.0418 1.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5722 -92.2382 -104.9454 -0.5209 -0.3182 -0.1014

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