GENERAL INFO

Title: 000049627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -447.749137505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2624 -0.4531 0.3766 1.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9143 -69.7650 -71.0823 1.5525 2.5536 1.0550

JOB |

Energies

Energy Value Units
SCF Done: -447.749132559 Eh
Zero-point correction 0.289187 Eh
Thermal correction to Energy 0.304162 Eh
Thermal correction to Enthalpy 0.305106 Eh
Thermal correction to Gibbs Free Energy 0.247287 Eh
Sum of electronic and zero-point Energies -447.459946 Eh
Sum of electronic and thermal Energies -447.444971 Eh
Sum of electronic and thermal Enthalpies -447.444026 Eh
Sum of electronic and thermal Free Energies -447.501846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2632 0.4345 0.3953 1.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6033 -69.9535 -71.1526 1.5160 -2.6548 -1.0132

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