GENERAL INFO

Title: 000025332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1
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: -445.405222785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5931 -0.0053 -1.0655 1.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4891 -66.9215 -69.6727 0.0162 2.9822 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -445.405156955 Eh
Zero-point correction 0.254865 Eh
Thermal correction to Energy 0.263620 Eh
Thermal correction to Enthalpy 0.264565 Eh
Thermal correction to Gibbs Free Energy 0.222307 Eh
Sum of electronic and zero-point Energies -445.150292 Eh
Sum of electronic and thermal Energies -445.141537 Eh
Sum of electronic and thermal Enthalpies -445.140592 Eh
Sum of electronic and thermal Free Energies -445.182850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6236 -0.0001 -1.0479 1.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3556 -66.9219 -69.8562 0.0000 2.7941 0.0004

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