GENERAL INFO

Title: 000013877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16
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: -428.168675376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4228 -0.0008 -0.0164 0.4232

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3137 -64.1298 -71.5711 0.0455 -2.3443 0.1550

JOB |

Energies

Energy Value Units
SCF Done: -428.168680340 Eh
Zero-point correction 0.236722 Eh
Thermal correction to Energy 0.248140 Eh
Thermal correction to Enthalpy 0.249084 Eh
Thermal correction to Gibbs Free Energy 0.199979 Eh
Sum of electronic and zero-point Energies -427.931958 Eh
Sum of electronic and thermal Energies -427.920540 Eh
Sum of electronic and thermal Enthalpies -427.919596 Eh
Sum of electronic and thermal Free Energies -427.968702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4228 -0.0001 0.0184 0.4232

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4323 -64.1265 -71.5979 0.0002 -2.3298 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License