GENERAL INFO

Title: 000101989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82363
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: -816.101593004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9447 -1.4007 -0.7751 1.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6217 -122.4642 -125.1701 7.3132 1.0102 -3.1655

JOB |

Energies

Energy Value Units
SCF Done: -816.101561664 Eh
Zero-point correction 0.448624 Eh
Thermal correction to Energy 0.467243 Eh
Thermal correction to Enthalpy 0.468187 Eh
Thermal correction to Gibbs Free Energy 0.404659 Eh
Sum of electronic and zero-point Energies -815.652938 Eh
Sum of electronic and thermal Energies -815.634319 Eh
Sum of electronic and thermal Enthalpies -815.633375 Eh
Sum of electronic and thermal Free Energies -815.696902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9373 -1.4092 0.7688 1.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7918 -122.5662 -125.1174 -7.2285 0.9037 3.1671

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