GENERAL INFO

Title: 000123387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30
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: -626.747589414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1600 -0.1103 -0.1616 0.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6510 -98.3301 -104.0843 4.6673 0.0834 -0.8842

JOB |

Energies

Energy Value Units
SCF Done: -626.747576534 Eh
Zero-point correction 0.418924 Eh
Thermal correction to Energy 0.440388 Eh
Thermal correction to Enthalpy 0.441333 Eh
Thermal correction to Gibbs Free Energy 0.365116 Eh
Sum of electronic and zero-point Energies -626.328652 Eh
Sum of electronic and thermal Energies -626.307188 Eh
Sum of electronic and thermal Enthalpies -626.306244 Eh
Sum of electronic and thermal Free Energies -626.382460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1644 0.1011 0.1632 0.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2447 -97.8032 -104.0819 -4.2553 -0.1518 -0.9870

Report data Creative Commons License
This HTML file Creative Commons License