GENERAL INFO

Title: 000028962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22786
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: -891.138718560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1591 -0.0901 -1.3736 1.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5460 -118.8831 -129.2632 1.6801 11.2511 -2.3436

JOB |

Energies

Energy Value Units
SCF Done: -891.138717196 Eh
Zero-point correction 0.442482 Eh
Thermal correction to Energy 0.469038 Eh
Thermal correction to Enthalpy 0.469982 Eh
Thermal correction to Gibbs Free Energy 0.380319 Eh
Sum of electronic and zero-point Energies -890.696235 Eh
Sum of electronic and thermal Energies -890.669679 Eh
Sum of electronic and thermal Enthalpies -890.668735 Eh
Sum of electronic and thermal Free Energies -890.758398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2047 0.4655 1.2531 1.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3179 -121.2182 -126.8925 -6.1792 -9.3293 -4.9105

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