GENERAL INFO

Title: 000263617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15N
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: -329.984736480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1225 -0.0427 -1.3423 1.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9504 -50.6768 -52.3532 -0.0286 -0.5827 -0.0976

JOB |

Energies

Energy Value Units
SCF Done: -329.984723689 Eh
Zero-point correction 0.205521 Eh
Thermal correction to Energy 0.215970 Eh
Thermal correction to Enthalpy 0.216915 Eh
Thermal correction to Gibbs Free Energy 0.170711 Eh
Sum of electronic and zero-point Energies -329.779202 Eh
Sum of electronic and thermal Energies -329.768753 Eh
Sum of electronic and thermal Enthalpies -329.767809 Eh
Sum of electronic and thermal Free Energies -329.814013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0921 0.0004 1.3454 1.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9258 -50.6725 -52.4307 -0.0010 -0.5323 -0.0005

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