GENERAL INFO

Title: 000088082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 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: -386.470996637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0218 0.6348 0.4824 1.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6157 -59.9217 -57.3037 2.7452 -0.2827 2.0964

JOB |

Energies

Energy Value Units
SCF Done: -386.471004756 Eh
Zero-point correction 0.245937 Eh
Thermal correction to Energy 0.258214 Eh
Thermal correction to Enthalpy 0.259158 Eh
Thermal correction to Gibbs Free Energy 0.206984 Eh
Sum of electronic and zero-point Energies -386.225068 Eh
Sum of electronic and thermal Energies -386.212791 Eh
Sum of electronic and thermal Enthalpies -386.211846 Eh
Sum of electronic and thermal Free Energies -386.264020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0278 0.7702 -0.1735 1.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6170 -57.9663 -59.3122 -2.4127 -1.3485 -2.3888

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