GENERAL INFO

Title: 000022207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 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: -817.564185494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6186 -0.4784 1.3427 1.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7103 -120.8843 -127.9562 -4.1323 11.3628 2.4144

JOB |

Energies

Energy Value Units
SCF Done: -817.564116281 Eh
Zero-point correction 0.477912 Eh
Thermal correction to Energy 0.503268 Eh
Thermal correction to Enthalpy 0.504213 Eh
Thermal correction to Gibbs Free Energy 0.414721 Eh
Sum of electronic and zero-point Energies -817.086205 Eh
Sum of electronic and thermal Energies -817.060848 Eh
Sum of electronic and thermal Enthalpies -817.059904 Eh
Sum of electronic and thermal Free Energies -817.149395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6191 -0.6992 -1.2424 1.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8220 -122.4984 -126.3646 -5.9092 -10.6990 -3.8300

Report data Creative Commons License
This HTML file Creative Commons License