GENERAL INFO

Title: 000265373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N
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: -521.453910309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1399 1.0874 0.6199 1.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7970 -77.8965 -78.8240 -2.6295 -0.1822 3.1362

JOB |

Energies

Energy Value Units
SCF Done: -521.453927047 Eh
Zero-point correction 0.257115 Eh
Thermal correction to Energy 0.270547 Eh
Thermal correction to Enthalpy 0.271491 Eh
Thermal correction to Gibbs Free Energy 0.216526 Eh
Sum of electronic and zero-point Energies -521.196812 Eh
Sum of electronic and thermal Energies -521.183380 Eh
Sum of electronic and thermal Enthalpies -521.182436 Eh
Sum of electronic and thermal Free Energies -521.237401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2186 1.1734 -0.0482 1.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9693 -75.6632 -81.4006 -1.8850 1.1148 1.0472

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