GENERAL INFO

Title: 000145051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -619.559850208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2205 0.0774 0.4114 0.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2385 -94.6955 -93.3633 -0.0587 -0.2170 0.1726

JOB |

Energies

Energy Value Units
SCF Done: -619.559941959 Eh
Zero-point correction 0.375703 Eh
Thermal correction to Energy 0.390440 Eh
Thermal correction to Enthalpy 0.391384 Eh
Thermal correction to Gibbs Free Energy 0.336146 Eh
Sum of electronic and zero-point Energies -619.184239 Eh
Sum of electronic and thermal Energies -619.169502 Eh
Sum of electronic and thermal Enthalpies -619.168558 Eh
Sum of electronic and thermal Free Energies -619.223796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2254 -0.0558 0.4115 0.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2564 -94.6729 -93.3632 -0.1111 0.1990 -0.2072

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