GENERAL INFO

Title: 000219518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H40O
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: -822.098441121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0142 0.3320 -1.5747 1.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7265 -126.4500 -136.2699 0.3750 -0.0429 -1.9739

JOB |

Energies

Energy Value Units
SCF Done: -822.098404065 Eh
Zero-point correction 0.551255 Eh
Thermal correction to Energy 0.579066 Eh
Thermal correction to Enthalpy 0.580010 Eh
Thermal correction to Gibbs Free Energy 0.488348 Eh
Sum of electronic and zero-point Energies -821.547149 Eh
Sum of electronic and thermal Energies -821.519338 Eh
Sum of electronic and thermal Enthalpies -821.518394 Eh
Sum of electronic and thermal Free Energies -821.610056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0068 -0.3461 -1.5718 1.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7471 -126.3875 -136.3388 -0.1042 -0.1035 1.9001

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