GENERAL INFO

Title: 000286599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13N
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: -328.792952728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4198 -1.4727 0.6902 2.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7614 -48.8472 -49.7457 4.3406 -2.4829 1.4042

JOB |

Energies

Energy Value Units
SCF Done: -328.792959120 Eh
Zero-point correction 0.188590 Eh
Thermal correction to Energy 0.196072 Eh
Thermal correction to Enthalpy 0.197016 Eh
Thermal correction to Gibbs Free Energy 0.157280 Eh
Sum of electronic and zero-point Energies -328.604369 Eh
Sum of electronic and thermal Energies -328.596887 Eh
Sum of electronic and thermal Enthalpies -328.595943 Eh
Sum of electronic and thermal Free Energies -328.635679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3926 1.4975 0.6922 2.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6854 -49.0340 -49.7725 4.4997 2.5047 -1.4866

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