GENERAL INFO

Title: 000076898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48481
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: -887.681154811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0080 0.6481 -3.1496 3.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4682 -130.5268 -113.9986 0.0999 -0.0358 6.4352

JOB |

Energies

Energy Value Units
SCF Done: -887.681070445 Eh
Zero-point correction 0.379761 Eh
Thermal correction to Energy 0.400515 Eh
Thermal correction to Enthalpy 0.401459 Eh
Thermal correction to Gibbs Free Energy 0.324357 Eh
Sum of electronic and zero-point Energies -887.301310 Eh
Sum of electronic and thermal Energies -887.280556 Eh
Sum of electronic and thermal Enthalpies -887.279612 Eh
Sum of electronic and thermal Free Energies -887.356714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0082 -1.3484 2.9193 3.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4664 -132.5361 -111.9924 -0.1073 0.0117 2.1150

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