GENERAL INFO

Title: 000039359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 N 1
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: -370.464288084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6462 -0.8002 0.2739 1.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5028 -61.4716 -58.6268 0.8405 0.2570 0.1198

JOB |

Energies

Energy Value Units
SCF Done: -370.464330538 Eh
Zero-point correction 0.257477 Eh
Thermal correction to Energy 0.269812 Eh
Thermal correction to Enthalpy 0.270756 Eh
Thermal correction to Gibbs Free Energy 0.219536 Eh
Sum of electronic and zero-point Energies -370.206854 Eh
Sum of electronic and thermal Energies -370.194518 Eh
Sum of electronic and thermal Enthalpies -370.193574 Eh
Sum of electronic and thermal Free Energies -370.244794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6470 0.8024 -0.2640 1.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6213 -61.4463 -58.5875 -0.9129 -0.2975 0.0106

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