GENERAL INFO

Title: 000107387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -616.427570791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0361 -0.5743 0.0718 0.5799

Quadrupole moment

XX YY ZZ XY XZ YZ
15.2502 -74.6971 -90.6766 0.4490 0.0365 -0.8175

JOB |

Energies

Energy Value Units
SCF Done: -616.427570991 Eh
Zero-point correction 0.320167 Eh
Thermal correction to Energy 0.335275 Eh
Thermal correction to Enthalpy 0.336219 Eh
Thermal correction to Gibbs Free Energy 0.276283 Eh
Sum of electronic and zero-point Energies -616.107404 Eh
Sum of electronic and thermal Energies -616.092296 Eh
Sum of electronic and thermal Enthalpies -616.091352 Eh
Sum of electronic and thermal Free Energies -616.151288 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.7288 -0.0492 0.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
15.2521 -74.6512 -90.6833 -0.0013 0.0314 0.7541

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