GENERAL INFO

Title: 000016215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -409.720104568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3479 -0.4233 -0.2655 1.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0299 -67.5920 -63.7009 0.6904 -1.8043 -0.4527

JOB |

Energies

Energy Value Units
SCF Done: -409.720144415 Eh
Zero-point correction 0.286242 Eh
Thermal correction to Energy 0.300248 Eh
Thermal correction to Enthalpy 0.301192 Eh
Thermal correction to Gibbs Free Energy 0.244328 Eh
Sum of electronic and zero-point Energies -409.433902 Eh
Sum of electronic and thermal Energies -409.419896 Eh
Sum of electronic and thermal Enthalpies -409.418952 Eh
Sum of electronic and thermal Free Energies -409.475816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3520 -0.3884 -0.2961 1.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0252 -67.4549 -63.8541 0.9184 -1.6612 -0.8250

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