GENERAL INFO

Title: 000033747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21772
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: -962.703285833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4887 0.4239 1.1352 1.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1165 -128.1738 -122.6176 7.0027 -1.9907 -2.2035

JOB |

Energies

Energy Value Units
SCF Done: -962.703216534 Eh
Zero-point correction 0.376584 Eh
Thermal correction to Energy 0.401039 Eh
Thermal correction to Enthalpy 0.401983 Eh
Thermal correction to Gibbs Free Energy 0.319916 Eh
Sum of electronic and zero-point Energies -962.326632 Eh
Sum of electronic and thermal Energies -962.302177 Eh
Sum of electronic and thermal Enthalpies -962.301233 Eh
Sum of electronic and thermal Free Energies -962.383301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7405 -0.3634 1.0131 1.3064

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7146 -121.2316 -128.5750 5.8777 2.8738 -3.1864

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