GENERAL INFO

Title: 000287640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O3
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: -961.616602045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1149 -2.0932 1.8743 3.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2931 -137.4078 -131.3246 -11.5461 -6.1831 -1.2890

JOB |

Energies

Energy Value Units
SCF Done: -961.616580692 Eh
Zero-point correction 0.364327 Eh
Thermal correction to Energy 0.384616 Eh
Thermal correction to Enthalpy 0.385560 Eh
Thermal correction to Gibbs Free Energy 0.314804 Eh
Sum of electronic and zero-point Energies -961.252254 Eh
Sum of electronic and thermal Energies -961.231965 Eh
Sum of electronic and thermal Enthalpies -961.231021 Eh
Sum of electronic and thermal Free Energies -961.301776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0422 1.7667 2.2204 3.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3628 -138.0247 -131.3408 -11.4331 2.7205 1.2201

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