GENERAL INFO

Title: 000046833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -446.579734529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5242 0.1160 -0.8557 1.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9490 -68.3047 -71.7004 0.5916 0.9469 -2.2885

JOB |

Energies

Energy Value Units
SCF Done: -446.579710135 Eh
Zero-point correction 0.273116 Eh
Thermal correction to Energy 0.284029 Eh
Thermal correction to Enthalpy 0.284974 Eh
Thermal correction to Gibbs Free Energy 0.238412 Eh
Sum of electronic and zero-point Energies -446.306594 Eh
Sum of electronic and thermal Energies -446.295681 Eh
Sum of electronic and thermal Enthalpies -446.294737 Eh
Sum of electronic and thermal Free Energies -446.341298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5211 0.1295 -0.8557 1.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8990 -68.2410 -71.7891 0.5802 0.9265 -2.2466

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