GENERAL INFO

Title: 000151038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 2
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: -888.848302624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6474 0.0349 -1.1100 3.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8214 -125.0573 -125.9007 19.8110 2.6717 2.1980

JOB |

Energies

Energy Value Units
SCF Done: -888.848204154 Eh
Zero-point correction 0.406004 Eh
Thermal correction to Energy 0.425414 Eh
Thermal correction to Enthalpy 0.426358 Eh
Thermal correction to Gibbs Free Energy 0.360145 Eh
Sum of electronic and zero-point Energies -888.442200 Eh
Sum of electronic and thermal Energies -888.422790 Eh
Sum of electronic and thermal Enthalpies -888.421846 Eh
Sum of electronic and thermal Free Energies -888.488059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6340 0.1093 1.1480 3.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5632 -125.2944 -126.2591 -19.9443 -1.2043 1.9303

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