GENERAL INFO

Title: 000076204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -891.282706503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5501 -1.1873 1.1233 2.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1819 -120.7461 -132.0008 -14.8865 4.6420 -0.4555

JOB |

Energies

Energy Value Units
SCF Done: -891.282708070 Eh
Zero-point correction 0.446616 Eh
Thermal correction to Energy 0.470915 Eh
Thermal correction to Enthalpy 0.471860 Eh
Thermal correction to Gibbs Free Energy 0.386237 Eh
Sum of electronic and zero-point Energies -890.836092 Eh
Sum of electronic and thermal Energies -890.811793 Eh
Sum of electronic and thermal Enthalpies -890.810849 Eh
Sum of electronic and thermal Free Energies -890.896471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5577 1.2165 1.0808 2.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4981 -120.3618 -132.0507 -15.2474 -4.4679 0.0606

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