GENERAL INFO

Title: 000067338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 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: -307.965116908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1405 -0.7723 1.2577 1.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2754 -46.9536 -45.8666 -2.2157 0.1951 -0.4866

JOB |

Energies

Energy Value Units
SCF Done: -307.965126364 Eh
Zero-point correction 0.189818 Eh
Thermal correction to Energy 0.199564 Eh
Thermal correction to Enthalpy 0.200508 Eh
Thermal correction to Gibbs Free Energy 0.154963 Eh
Sum of electronic and zero-point Energies -307.775308 Eh
Sum of electronic and thermal Energies -307.765562 Eh
Sum of electronic and thermal Enthalpies -307.764618 Eh
Sum of electronic and thermal Free Energies -307.810164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1798 0.9159 1.1517 1.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3541 -46.8542 -46.1152 -2.2986 0.0126 0.5276

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