GENERAL INFO

Title: 000104442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87183
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: -409.710674868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0701 1.1437 0.1004 1.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7966 -66.2886 -65.1597 -3.0028 0.2566 1.8472

JOB |

Energies

Energy Value Units
SCF Done: -409.710667856 Eh
Zero-point correction 0.285774 Eh
Thermal correction to Energy 0.299634 Eh
Thermal correction to Enthalpy 0.300578 Eh
Thermal correction to Gibbs Free Energy 0.244888 Eh
Sum of electronic and zero-point Energies -409.424894 Eh
Sum of electronic and thermal Energies -409.411034 Eh
Sum of electronic and thermal Enthalpies -409.410090 Eh
Sum of electronic and thermal Free Energies -409.465780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1449 -1.1378 0.0871 1.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4142 -66.6395 -65.1916 -2.9636 -0.1617 -1.8616

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