GENERAL INFO

Title: 000224772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N2
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: -346.017784991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9170 -0.6639 0.0747 1.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7385 -52.4085 -48.9021 4.5438 0.0758 1.3258

JOB |

Energies

Energy Value Units
SCF Done: -346.017785217 Eh
Zero-point correction 0.195633 Eh
Thermal correction to Energy 0.206355 Eh
Thermal correction to Enthalpy 0.207299 Eh
Thermal correction to Gibbs Free Energy 0.159074 Eh
Sum of electronic and zero-point Energies -345.822152 Eh
Sum of electronic and thermal Energies -345.811430 Eh
Sum of electronic and thermal Enthalpies -345.810486 Eh
Sum of electronic and thermal Free Energies -345.858711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9278 0.6491 -0.0715 1.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7394 -52.6361 -48.8610 -4.3920 -0.1649 1.2250

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