GENERAL INFO

Title: 000182039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18
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: -505.486983563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5210 -0.5961 -0.0542 0.7935

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2630 -75.8824 -82.3497 -0.9959 -0.3363 1.7397

JOB |

Energies

Energy Value Units
SCF Done: -505.487015197 Eh
Zero-point correction 0.271227 Eh
Thermal correction to Energy 0.284426 Eh
Thermal correction to Enthalpy 0.285370 Eh
Thermal correction to Gibbs Free Energy 0.232713 Eh
Sum of electronic and zero-point Energies -505.215788 Eh
Sum of electronic and thermal Energies -505.202589 Eh
Sum of electronic and thermal Enthalpies -505.201645 Eh
Sum of electronic and thermal Free Energies -505.254302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4852 -0.6249 -0.0641 0.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2342 -76.1062 -82.3262 -1.1156 -0.3973 1.7614

Report data Creative Commons License
This HTML file Creative Commons License