GENERAL INFO

Title: 000138366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72184
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: -328.804046381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3846 0.7352 -0.2289 1.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1546 -48.0363 -52.3486 0.4803 0.7217 0.0377

JOB |

Energies

Energy Value Units
SCF Done: -328.804051348 Eh
Zero-point correction 0.186394 Eh
Thermal correction to Energy 0.195346 Eh
Thermal correction to Enthalpy 0.196291 Eh
Thermal correction to Gibbs Free Energy 0.152963 Eh
Sum of electronic and zero-point Energies -328.617657 Eh
Sum of electronic and thermal Energies -328.608705 Eh
Sum of electronic and thermal Enthalpies -328.607761 Eh
Sum of electronic and thermal Free Energies -328.651088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3835 -0.7372 0.2290 1.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3205 -48.0873 -52.3598 -0.5738 -0.6598 0.0031

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