GENERAL INFO

Title: 000061294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -778.310414825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3296 -0.0955 1.6650 2.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6376 -106.1565 -120.7797 -3.1394 -7.7711 0.0172

JOB |

Energies

Energy Value Units
SCF Done: -778.310426016 Eh
Zero-point correction 0.450595 Eh
Thermal correction to Energy 0.474339 Eh
Thermal correction to Enthalpy 0.475283 Eh
Thermal correction to Gibbs Free Energy 0.392596 Eh
Sum of electronic and zero-point Energies -777.859831 Eh
Sum of electronic and thermal Energies -777.836087 Eh
Sum of electronic and thermal Enthalpies -777.835143 Eh
Sum of electronic and thermal Free Energies -777.917830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2851 -0.0922 -1.6998 2.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2050 -105.6001 -120.9891 1.6207 -7.7767 0.5882

Report data Creative Commons License
This HTML file Creative Commons License