GENERAL INFO

Title: 000235071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H32O
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: -817.324535415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3149 -1.2908 0.9930 2.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9483 -128.1063 -123.0410 -7.3387 7.5780 2.5347

JOB |

Energies

Energy Value Units
SCF Done: -817.324499108 Eh
Zero-point correction 0.472276 Eh
Thermal correction to Energy 0.491340 Eh
Thermal correction to Enthalpy 0.492285 Eh
Thermal correction to Gibbs Free Energy 0.427816 Eh
Sum of electronic and zero-point Energies -816.852223 Eh
Sum of electronic and thermal Energies -816.833159 Eh
Sum of electronic and thermal Enthalpies -816.832215 Eh
Sum of electronic and thermal Free Energies -816.896683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3374 1.2864 0.9680 2.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2427 -127.9030 -122.8769 -7.3209 -7.4361 -2.3001

Report data Creative Commons License
This HTML file Creative Commons License