GENERAL INFO

Title: 000187811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -654.103951720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0139 -0.6859 -0.9619 1.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0318 -82.3990 -99.2189 7.6106 5.5320 5.2072

JOB |

Energies

Energy Value Units
SCF Done: -654.103951802 Eh
Zero-point correction 0.310894 Eh
Thermal correction to Energy 0.327642 Eh
Thermal correction to Enthalpy 0.328586 Eh
Thermal correction to Gibbs Free Energy 0.264919 Eh
Sum of electronic and zero-point Energies -653.793058 Eh
Sum of electronic and thermal Energies -653.776310 Eh
Sum of electronic and thermal Enthalpies -653.775366 Eh
Sum of electronic and thermal Free Energies -653.839032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0324 -0.7285 -0.9300 1.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2587 -81.7350 -99.5170 7.8040 5.3283 4.6972

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