GENERAL INFO

Title: 000032272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19650
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: -445.387120382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6957 -0.4437 -0.7861 1.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5460 -67.3109 -67.2389 -1.9694 -2.8623 -0.6815

JOB |

Energies

Energy Value Units
SCF Done: -445.386968768 Eh
Zero-point correction 0.255232 Eh
Thermal correction to Energy 0.263937 Eh
Thermal correction to Enthalpy 0.264881 Eh
Thermal correction to Gibbs Free Energy 0.222350 Eh
Sum of electronic and zero-point Energies -445.131737 Eh
Sum of electronic and thermal Energies -445.123032 Eh
Sum of electronic and thermal Enthalpies -445.122088 Eh
Sum of electronic and thermal Free Energies -445.164619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6114 -0.2241 0.9356 1.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8109 -67.1131 -68.1985 1.1863 -3.4258 1.0350

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