GENERAL INFO

Title: 000180401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -887.658095599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5990 0.2544 1.3036 1.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6578 -126.1376 -125.2791 6.0997 -11.9117 -0.1634

JOB |

Energies

Energy Value Units
SCF Done: -887.658104546 Eh
Zero-point correction 0.379624 Eh
Thermal correction to Energy 0.401118 Eh
Thermal correction to Enthalpy 0.402062 Eh
Thermal correction to Gibbs Free Energy 0.326363 Eh
Sum of electronic and zero-point Energies -887.278480 Eh
Sum of electronic and thermal Energies -887.256987 Eh
Sum of electronic and thermal Enthalpies -887.256043 Eh
Sum of electronic and thermal Free Energies -887.331742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6282 -0.1716 1.3033 1.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6953 -126.3714 -125.8489 6.5445 11.0748 -0.0204

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