GENERAL INFO

Title: 000123238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -384.091337919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4034 0.0264 0.0799 0.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5237 -59.3064 -52.5140 8.0493 0.0508 -0.1302

JOB |

Energies

Energy Value Units
SCF Done: -384.091375153 Eh
Zero-point correction 0.207165 Eh
Thermal correction to Energy 0.215409 Eh
Thermal correction to Enthalpy 0.216353 Eh
Thermal correction to Gibbs Free Energy 0.174569 Eh
Sum of electronic and zero-point Energies -383.884210 Eh
Sum of electronic and thermal Energies -383.875966 Eh
Sum of electronic and thermal Enthalpies -383.875022 Eh
Sum of electronic and thermal Free Energies -383.916806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4051 0.0266 0.0725 0.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4095 -59.3099 -53.6389 7.1960 3.1044 -2.7716

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