GENERAL INFO

Title: 000008791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8488
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: -891.277118829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7202 1.7616 -0.3052 1.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9674 -137.5303 -122.5589 -7.3823 1.9094 3.6022

JOB |

Energies

Energy Value Units
SCF Done: -891.277098619 Eh
Zero-point correction 0.445995 Eh
Thermal correction to Energy 0.470594 Eh
Thermal correction to Enthalpy 0.471538 Eh
Thermal correction to Gibbs Free Energy 0.384078 Eh
Sum of electronic and zero-point Energies -890.831103 Eh
Sum of electronic and thermal Energies -890.806505 Eh
Sum of electronic and thermal Enthalpies -890.805561 Eh
Sum of electronic and thermal Free Energies -890.893020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7099 -1.7758 0.2396 1.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5005 -137.6475 -122.3293 8.2654 -1.7377 3.0625

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