GENERAL INFO

Title: 000020010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15148
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: -328.733842429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7745 0.0793 -1.0293 1.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9344 -48.9078 -52.0824 -1.7080 1.6090 -0.7590

JOB |

Energies

Energy Value Units
SCF Done: -328.733802536 Eh
Zero-point correction 0.182220 Eh
Thermal correction to Energy 0.192636 Eh
Thermal correction to Enthalpy 0.193581 Eh
Thermal correction to Gibbs Free Energy 0.146302 Eh
Sum of electronic and zero-point Energies -328.551582 Eh
Sum of electronic and thermal Energies -328.541166 Eh
Sum of electronic and thermal Enthalpies -328.540222 Eh
Sum of electronic and thermal Free Energies -328.587500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7926 -0.0196 1.0185 1.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8021 -49.2261 -52.1927 1.5271 -1.3890 -0.5257

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