GENERAL INFO

Title: 000013007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -330.017790114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0413 0.0836 -0.7350 0.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3137 -50.2583 -52.9606 0.3051 -0.5520 0.1065

JOB |

Energies

Energy Value Units
SCF Done: -330.017784656 Eh
Zero-point correction 0.210632 Eh
Thermal correction to Energy 0.219195 Eh
Thermal correction to Enthalpy 0.220139 Eh
Thermal correction to Gibbs Free Energy 0.177767 Eh
Sum of electronic and zero-point Energies -329.807153 Eh
Sum of electronic and thermal Energies -329.798590 Eh
Sum of electronic and thermal Enthalpies -329.797646 Eh
Sum of electronic and thermal Free Energies -329.840018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0463 -0.0776 0.7354 0.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3193 -50.2528 -52.9822 -0.2977 0.5482 0.0698

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