GENERAL INFO

Title: 000256552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O
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: -731.646096267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2569 3.6662 -0.5295 3.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1516 -103.1745 -112.6848 -4.7518 0.5517 -1.1327

JOB |

Energies

Energy Value Units
SCF Done: -731.646074185 Eh
Zero-point correction 0.274297 Eh
Thermal correction to Energy 0.289699 Eh
Thermal correction to Enthalpy 0.290643 Eh
Thermal correction to Gibbs Free Energy 0.229101 Eh
Sum of electronic and zero-point Energies -731.371778 Eh
Sum of electronic and thermal Energies -731.356376 Eh
Sum of electronic and thermal Enthalpies -731.355431 Eh
Sum of electronic and thermal Free Energies -731.416973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2463 -3.7078 0.0101 3.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1382 -103.4831 -112.8127 -4.7793 -0.0353 0.1167

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