GENERAL INFO

Title: 000050137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -962.844251251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2843 0.9647 -0.6329 1.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4774 -119.2412 -139.2251 2.3164 -2.2693 -2.5911

JOB |

Energies

Energy Value Units
SCF Done: -962.844197581 Eh
Zero-point correction 0.382607 Eh
Thermal correction to Energy 0.405254 Eh
Thermal correction to Enthalpy 0.406198 Eh
Thermal correction to Gibbs Free Energy 0.330576 Eh
Sum of electronic and zero-point Energies -962.461591 Eh
Sum of electronic and thermal Energies -962.438943 Eh
Sum of electronic and thermal Enthalpies -962.437999 Eh
Sum of electronic and thermal Free Energies -962.513622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3578 0.8412 -0.6548 1.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1246 -119.0892 -138.9572 2.5326 -2.2137 -3.4242

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