GENERAL INFO

Title: 000041715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -448.975371270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0225 1.0922 0.6170 1.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0818 -70.4670 -75.2826 3.0557 1.3450 -1.2738

JOB |

Energies

Energy Value Units
SCF Done: -448.975410411 Eh
Zero-point correction 0.313120 Eh
Thermal correction to Energy 0.328339 Eh
Thermal correction to Enthalpy 0.329283 Eh
Thermal correction to Gibbs Free Energy 0.270999 Eh
Sum of electronic and zero-point Energies -448.662291 Eh
Sum of electronic and thermal Energies -448.647071 Eh
Sum of electronic and thermal Enthalpies -448.646127 Eh
Sum of electronic and thermal Free Energies -448.704411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -1.1066 0.5913 1.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2152 -70.3311 -75.2725 3.0454 -1.2859 1.3974

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