GENERAL INFO

Title: 000221335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19N
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: -446.498414219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8996 1.2882 0.7622 1.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4658 -68.0389 -72.7028 0.7563 -1.1998 -0.2382

JOB |

Energies

Energy Value Units
SCF Done: -446.498328778 Eh
Zero-point correction 0.264599 Eh
Thermal correction to Energy 0.279409 Eh
Thermal correction to Enthalpy 0.280354 Eh
Thermal correction to Gibbs Free Energy 0.223247 Eh
Sum of electronic and zero-point Energies -446.233730 Eh
Sum of electronic and thermal Energies -446.218919 Eh
Sum of electronic and thermal Enthalpies -446.217975 Eh
Sum of electronic and thermal Free Energies -446.275081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6431 -1.6108 -0.2077 1.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9103 -68.8023 -71.6914 -0.2491 1.4755 -1.8482

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