GENERAL INFO

Title: 000145034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -563.086750354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2844 0.2677 -0.9010 0.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8836 -85.6644 -90.1246 -0.3810 1.7246 1.0095

JOB |

Energies

Energy Value Units
SCF Done: -563.086712583 Eh
Zero-point correction 0.335635 Eh
Thermal correction to Energy 0.349036 Eh
Thermal correction to Enthalpy 0.349980 Eh
Thermal correction to Gibbs Free Energy 0.297455 Eh
Sum of electronic and zero-point Energies -562.751078 Eh
Sum of electronic and thermal Energies -562.737677 Eh
Sum of electronic and thermal Enthalpies -562.736732 Eh
Sum of electronic and thermal Free Energies -562.789258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2428 0.3236 0.8946 0.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7345 -85.8189 -90.2070 0.4360 1.5103 -1.3280

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