GENERAL INFO

Title: 000281259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O
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: -732.848047254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1014 -1.9080 2.5453 3.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9693 -105.4470 -103.7275 2.6459 -13.9317 0.9639

JOB |

Energies

Energy Value Units
SCF Done: -732.848067887 Eh
Zero-point correction 0.298502 Eh
Thermal correction to Energy 0.315340 Eh
Thermal correction to Enthalpy 0.316284 Eh
Thermal correction to Gibbs Free Energy 0.250279 Eh
Sum of electronic and zero-point Energies -732.549566 Eh
Sum of electronic and thermal Energies -732.532728 Eh
Sum of electronic and thermal Enthalpies -732.531783 Eh
Sum of electronic and thermal Free Energies -732.597789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1213 2.3741 2.0967 3.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4746 -105.3206 -104.2042 5.3136 13.3096 -0.1835

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