GENERAL INFO

Title: 000031940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 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: -602.405758145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5210 -0.5753 -0.6565 1.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1528 -95.8700 -92.7455 -1.2977 -1.5510 -1.2306

JOB |

Energies

Energy Value Units
SCF Done: -602.405864926 Eh
Zero-point correction 0.365084 Eh
Thermal correction to Energy 0.379455 Eh
Thermal correction to Enthalpy 0.380400 Eh
Thermal correction to Gibbs Free Energy 0.324061 Eh
Sum of electronic and zero-point Energies -602.040781 Eh
Sum of electronic and thermal Energies -602.026410 Eh
Sum of electronic and thermal Enthalpies -602.025465 Eh
Sum of electronic and thermal Free Energies -602.081804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5234 0.7858 -0.3761 1.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0707 -96.2908 -92.3270 -1.7458 0.8697 -0.2938

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