GENERAL INFO

Title: 000009240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -368.068710380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4276 0.0018 0.6977 0.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4982 -55.2518 -58.4012 -0.0237 -1.2448 0.0224

JOB |

Energies

Energy Value Units
SCF Done: -368.068753610 Eh
Zero-point correction 0.219298 Eh
Thermal correction to Energy 0.227384 Eh
Thermal correction to Enthalpy 0.228329 Eh
Thermal correction to Gibbs Free Energy 0.186468 Eh
Sum of electronic and zero-point Energies -367.849456 Eh
Sum of electronic and thermal Energies -367.841369 Eh
Sum of electronic and thermal Enthalpies -367.840425 Eh
Sum of electronic and thermal Free Energies -367.882286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4010 0.0025 -0.7137 0.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5997 -55.2513 -58.3223 0.0273 -1.4217 -0.0321

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