GENERAL INFO

Title: 000151271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 O 3
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: -961.645732253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0295 -2.4080 -2.4241 3.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0271 -115.2735 -133.5283 -6.5016 0.1260 2.8532

JOB |

Energies

Energy Value Units
SCF Done: -961.645720132 Eh
Zero-point correction 0.364123 Eh
Thermal correction to Energy 0.385249 Eh
Thermal correction to Enthalpy 0.386194 Eh
Thermal correction to Gibbs Free Energy 0.313067 Eh
Sum of electronic and zero-point Energies -961.281597 Eh
Sum of electronic and thermal Energies -961.260471 Eh
Sum of electronic and thermal Enthalpies -961.259527 Eh
Sum of electronic and thermal Free Energies -961.332653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0871 2.3340 2.4944 3.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3573 -116.4142 -133.4909 6.7556 0.5115 3.1464

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