GENERAL INFO

Title: 000008148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5508
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: -370.464820254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 0.4780 -0.8962 1.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0085 -60.2392 -58.9614 -0.0023 0.0027 1.7633

JOB |

Energies

Energy Value Units
SCF Done: -370.464809434 Eh
Zero-point correction 0.258066 Eh
Thermal correction to Energy 0.270689 Eh
Thermal correction to Enthalpy 0.271633 Eh
Thermal correction to Gibbs Free Energy 0.218454 Eh
Sum of electronic and zero-point Energies -370.206743 Eh
Sum of electronic and thermal Energies -370.194120 Eh
Sum of electronic and thermal Enthalpies -370.193176 Eh
Sum of electronic and thermal Free Energies -370.246355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.4502 -0.9105 1.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0086 -60.1360 -59.0941 -0.0012 0.0026 1.8114

Report data Creative Commons License
This HTML file Creative Commons License