GENERAL INFO

Title: 000256053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2
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: -614.801613044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1698 -1.0409 -0.7099 3.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4552 -85.5622 -92.4539 1.8019 -2.8174 4.2746

JOB |

Energies

Energy Value Units
SCF Done: -614.801540074 Eh
Zero-point correction 0.283901 Eh
Thermal correction to Energy 0.297644 Eh
Thermal correction to Enthalpy 0.298588 Eh
Thermal correction to Gibbs Free Energy 0.242010 Eh
Sum of electronic and zero-point Energies -614.517639 Eh
Sum of electronic and thermal Energies -614.503896 Eh
Sum of electronic and thermal Enthalpies -614.502952 Eh
Sum of electronic and thermal Free Energies -614.559530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2123 1.1457 0.0195 3.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5411 -83.8155 -94.2568 0.4361 3.2015 -1.8447

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