GENERAL INFO

Title: 000139712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14
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: -350.809308827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1602 0.0003 0.0000 0.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1755 -58.4755 -55.9367 -0.0091 0.0039 2.7761

JOB |

Energies

Energy Value Units
SCF Done: -350.809351601 Eh
Zero-point correction 0.205149 Eh
Thermal correction to Energy 0.213748 Eh
Thermal correction to Enthalpy 0.214693 Eh
Thermal correction to Gibbs Free Energy 0.172491 Eh
Sum of electronic and zero-point Energies -350.604202 Eh
Sum of electronic and thermal Energies -350.595603 Eh
Sum of electronic and thermal Enthalpies -350.594659 Eh
Sum of electronic and thermal Free Energies -350.636860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1600 0.0000 0.0000 0.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1799 -58.3517 -56.0596 0.0011 -0.0007 2.8289

Report data Creative Commons License
This HTML file Creative Commons License