GENERAL INFO

Title: /main pent_w_dma
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308495
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mayer, Péter
Formula: C12H16N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -576.494482825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -4.5311 0.2745 4.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1253 -84.9203 -91.6754 -0.0005 -0.0002 0.0160

JOB |

Energies

Energy Value Units
SCF Done: -576.494482825 Eh
Zero-point correction 0.254905 Eh
Thermal correction to Energy 0.269737 Eh
Thermal correction to Enthalpy 0.270682 Eh
Thermal correction to Gibbs Free Energy 0.213165 Eh
Sum of electronic and zero-point Energies -576.239578 Eh
Sum of electronic and thermal Energies -576.224745 Eh
Sum of electronic and thermal Enthalpies -576.223801 Eh
Sum of electronic and thermal Free Energies -576.281318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -4.5311 0.2745 4.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1253 -84.9202 -91.6754 -0.0005 -0.0002 0.0160

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