GENERAL INFO

Title: 000068057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40700
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: -505.487543529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2294 0.3704 -0.0285 0.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3564 -75.5602 -82.8482 -0.0445 -0.4730 0.6387

JOB |

Energies

Energy Value Units
SCF Done: -505.487565089 Eh
Zero-point correction 0.272037 Eh
Thermal correction to Energy 0.284004 Eh
Thermal correction to Enthalpy 0.284948 Eh
Thermal correction to Gibbs Free Energy 0.235029 Eh
Sum of electronic and zero-point Energies -505.215528 Eh
Sum of electronic and thermal Energies -505.203561 Eh
Sum of electronic and thermal Enthalpies -505.202617 Eh
Sum of electronic and thermal Free Energies -505.252537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2211 0.3751 0.0307 0.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3914 -75.5478 -82.8549 0.0472 -0.4757 -0.6020

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