GENERAL INFO

Title: 000139008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71614
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: -328.743189038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0213 -0.1638 0.7399 0.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8017 -49.5666 -52.0538 1.0182 -0.4634 1.4264

JOB |

Energies

Energy Value Units
SCF Done: -328.743189567 Eh
Zero-point correction 0.182785 Eh
Thermal correction to Energy 0.193424 Eh
Thermal correction to Enthalpy 0.194368 Eh
Thermal correction to Gibbs Free Energy 0.144993 Eh
Sum of electronic and zero-point Energies -328.560404 Eh
Sum of electronic and thermal Energies -328.549766 Eh
Sum of electronic and thermal Enthalpies -328.548821 Eh
Sum of electronic and thermal Free Energies -328.598197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0365 -0.1147 0.7484 0.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7740 -49.3894 -52.2554 0.8827 -0.2568 1.2159

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