GENERAL INFO

Title: 000287358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22
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: -621.922483842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4970 -0.0004 0.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2051 -98.3843 -97.3846 0.0002 2.1476 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -621.922482548 Eh
Zero-point correction 0.334948 Eh
Thermal correction to Energy 0.350829 Eh
Thermal correction to Enthalpy 0.351773 Eh
Thermal correction to Gibbs Free Energy 0.290185 Eh
Sum of electronic and zero-point Energies -621.587535 Eh
Sum of electronic and thermal Energies -621.571653 Eh
Sum of electronic and thermal Enthalpies -621.570709 Eh
Sum of electronic and thermal Free Energies -621.632297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4970 -0.0002 0.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2143 -98.4694 -97.3754 -0.0005 2.1845 0.0002

Report data Creative Commons License
This HTML file Creative Commons License