GENERAL INFO

Title: 000123480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -331.216228765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1105 0.2400 -1.0031 1.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2181 -51.9426 -54.6507 0.4522 -0.9623 -0.8488

JOB |

Energies

Energy Value Units
SCF Done: -331.216234870 Eh
Zero-point correction 0.229480 Eh
Thermal correction to Energy 0.240717 Eh
Thermal correction to Enthalpy 0.241661 Eh
Thermal correction to Gibbs Free Energy 0.192359 Eh
Sum of electronic and zero-point Energies -330.986755 Eh
Sum of electronic and thermal Energies -330.975518 Eh
Sum of electronic and thermal Enthalpies -330.974574 Eh
Sum of electronic and thermal Free Energies -331.023876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1223 -0.2315 1.0037 1.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2532 -51.9188 -54.6277 -0.4330 0.9694 -0.9175

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