GENERAL INFO

Title: 000279356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O
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: -655.535967086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7432 2.2880 -0.0584 2.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1071 -98.1998 -91.3253 0.2482 2.8534 1.9825

JOB |

Energies

Energy Value Units
SCF Done: -655.535982764 Eh
Zero-point correction 0.263352 Eh
Thermal correction to Energy 0.278103 Eh
Thermal correction to Enthalpy 0.279047 Eh
Thermal correction to Gibbs Free Energy 0.219442 Eh
Sum of electronic and zero-point Energies -655.272630 Eh
Sum of electronic and thermal Energies -655.257880 Eh
Sum of electronic and thermal Enthalpies -655.256936 Eh
Sum of electronic and thermal Free Energies -655.316541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7529 -2.2316 -0.4936 2.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8498 -98.7660 -91.1148 0.0078 -2.2311 0.3026

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