GENERAL INFO

Title: 000143974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77538
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: -505.435042350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2823 -0.1631 -0.0559 0.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2981 -83.2025 -76.9114 -0.3041 -0.1032 -2.4527

JOB |

Energies

Energy Value Units
SCF Done: -505.435040285 Eh
Zero-point correction 0.270355 Eh
Thermal correction to Energy 0.283404 Eh
Thermal correction to Enthalpy 0.284348 Eh
Thermal correction to Gibbs Free Energy 0.231602 Eh
Sum of electronic and zero-point Energies -505.164685 Eh
Sum of electronic and thermal Energies -505.151636 Eh
Sum of electronic and thermal Enthalpies -505.150692 Eh
Sum of electronic and thermal Free Energies -505.203439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2894 -0.1597 -0.0014 0.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4202 -84.0096 -76.0683 0.7259 -0.0057 0.0297

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