GENERAL INFO

Title: 000056318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 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: -564.322478293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3930 -0.5883 -0.5744 0.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0475 -88.2395 -91.0329 0.4466 0.7478 -0.7349

JOB |

Energies

Energy Value Units
SCF Done: -564.322489436 Eh
Zero-point correction 0.356059 Eh
Thermal correction to Energy 0.371562 Eh
Thermal correction to Enthalpy 0.372506 Eh
Thermal correction to Gibbs Free Energy 0.313238 Eh
Sum of electronic and zero-point Energies -563.966431 Eh
Sum of electronic and thermal Energies -563.950927 Eh
Sum of electronic and thermal Enthalpies -563.949983 Eh
Sum of electronic and thermal Free Energies -564.009251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3936 0.5716 -0.5904 0.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1146 -88.2386 -91.0404 0.3923 -0.7412 0.6956

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