GENERAL INFO

Title: 000151449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 O 1
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: -816.102527956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6565 0.3481 1.3109 2.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0832 -121.9052 -123.1752 -2.3733 -8.1281 0.0428

JOB |

Energies

Energy Value Units
SCF Done: -816.102527529 Eh
Zero-point correction 0.448670 Eh
Thermal correction to Energy 0.467327 Eh
Thermal correction to Enthalpy 0.468271 Eh
Thermal correction to Gibbs Free Energy 0.404658 Eh
Sum of electronic and zero-point Energies -815.653858 Eh
Sum of electronic and thermal Energies -815.635200 Eh
Sum of electronic and thermal Enthalpies -815.634256 Eh
Sum of electronic and thermal Free Energies -815.697869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6611 -0.3545 1.3032 2.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8616 -121.9074 -123.1963 -2.3897 7.9847 -0.0267

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