GENERAL INFO

Title: 000264236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21N
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: -447.762078571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5225 -0.3165 -0.8350 1.7651

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8646 -70.6243 -72.5557 3.3275 3.9660 -1.7072

JOB |

Energies

Energy Value Units
SCF Done: -447.762092653 Eh
Zero-point correction 0.293532 Eh
Thermal correction to Energy 0.306373 Eh
Thermal correction to Enthalpy 0.307317 Eh
Thermal correction to Gibbs Free Energy 0.256184 Eh
Sum of electronic and zero-point Energies -447.468560 Eh
Sum of electronic and thermal Energies -447.455720 Eh
Sum of electronic and thermal Enthalpies -447.454776 Eh
Sum of electronic and thermal Free Energies -447.505908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4984 -1.4804 0.8231 1.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0954 -77.6536 -72.3112 -0.8006 0.4640 4.1147

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