GENERAL INFO

Title: 000102873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -331.214655254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0743 0.3775 -0.9692 1.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4247 -52.3136 -55.0013 0.1898 -0.1341 0.1064

JOB |

Energies

Energy Value Units
SCF Done: -331.214620823 Eh
Zero-point correction 0.229097 Eh
Thermal correction to Energy 0.240306 Eh
Thermal correction to Enthalpy 0.241250 Eh
Thermal correction to Gibbs Free Energy 0.192807 Eh
Sum of electronic and zero-point Energies -330.985524 Eh
Sum of electronic and thermal Energies -330.974315 Eh
Sum of electronic and thermal Enthalpies -330.973371 Eh
Sum of electronic and thermal Free Energies -331.021814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1076 -0.3430 -0.9786 1.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4121 -52.3231 -54.9860 0.1371 0.0504 -0.0238

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