GENERAL INFO

Title: 000031267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -775.893137546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2270 0.3099 -1.7326 2.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4118 -113.7552 -115.2128 0.8073 4.1814 5.6457

JOB |

Energies

Energy Value Units
SCF Done: -775.893163646 Eh
Zero-point correction 0.409904 Eh
Thermal correction to Energy 0.429859 Eh
Thermal correction to Enthalpy 0.430803 Eh
Thermal correction to Gibbs Free Energy 0.360376 Eh
Sum of electronic and zero-point Energies -775.483260 Eh
Sum of electronic and thermal Energies -775.463305 Eh
Sum of electronic and thermal Enthalpies -775.462361 Eh
Sum of electronic and thermal Free Energies -775.532787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2472 0.1188 -1.7411 2.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4002 -113.7898 -115.3271 -0.6271 5.0039 4.9303

Report data Creative Commons License
This HTML file Creative Commons License