GENERAL INFO

Title: 000197760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120656
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: -331.203204979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7132 0.2425 0.5291 0.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1972 -52.5225 -53.7579 0.1339 -0.4307 -0.7540

JOB |

Energies

Energy Value Units
SCF Done: -331.203212393 Eh
Zero-point correction 0.229160 Eh
Thermal correction to Energy 0.240054 Eh
Thermal correction to Enthalpy 0.240998 Eh
Thermal correction to Gibbs Free Energy 0.193151 Eh
Sum of electronic and zero-point Energies -330.974052 Eh
Sum of electronic and thermal Energies -330.963159 Eh
Sum of electronic and thermal Enthalpies -330.962215 Eh
Sum of electronic and thermal Free Energies -331.010062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7222 -0.2350 0.5202 0.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2049 -52.5694 -53.7253 0.1017 0.4701 0.7768

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