GENERAL INFO

Title: 000139537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -328.799014664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7414 0.0001 -0.6042 0.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2193 -46.9970 -52.9523 0.0001 0.5052 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -328.799016882 Eh
Zero-point correction 0.187050 Eh
Thermal correction to Energy 0.195196 Eh
Thermal correction to Enthalpy 0.196140 Eh
Thermal correction to Gibbs Free Energy 0.154975 Eh
Sum of electronic and zero-point Energies -328.611967 Eh
Sum of electronic and thermal Energies -328.603821 Eh
Sum of electronic and thermal Enthalpies -328.602877 Eh
Sum of electronic and thermal Free Energies -328.644042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7452 0.0000 -0.5996 0.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3125 -46.9970 -52.9962 0.0000 0.4245 0.0000

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