GENERAL INFO

Title: 000079396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51396
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: -447.783248757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1782 -0.0010 -1.1561 1.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0103 -70.4310 -73.2474 -0.0043 -5.4346 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -447.783250761 Eh
Zero-point correction 0.293009 Eh
Thermal correction to Energy 0.305185 Eh
Thermal correction to Enthalpy 0.306129 Eh
Thermal correction to Gibbs Free Energy 0.256610 Eh
Sum of electronic and zero-point Energies -447.490242 Eh
Sum of electronic and thermal Energies -447.478066 Eh
Sum of electronic and thermal Enthalpies -447.477121 Eh
Sum of electronic and thermal Free Energies -447.526641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1710 -0.0007 1.1571 1.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0721 -70.4310 -73.2461 0.0027 -5.4750 0.0014

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