GENERAL INFO

Title: 000249338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O2
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: -887.701410686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7077 1.8240 -2.2556 3.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0084 -115.7886 -126.7395 6.4279 8.7311 -0.2967

JOB |

Energies

Energy Value Units
SCF Done: -887.701416587 Eh
Zero-point correction 0.384045 Eh
Thermal correction to Energy 0.403124 Eh
Thermal correction to Enthalpy 0.404069 Eh
Thermal correction to Gibbs Free Energy 0.338415 Eh
Sum of electronic and zero-point Energies -887.317371 Eh
Sum of electronic and thermal Energies -887.298292 Eh
Sum of electronic and thermal Enthalpies -887.297348 Eh
Sum of electronic and thermal Free Energies -887.363002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6836 -2.1832 1.9310 3.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3961 -116.0811 -126.8649 -5.1339 -10.1060 1.4495

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