GENERAL INFO

Title: 000041701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27235
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: -448.973670198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1822 0.3074 -0.2693 1.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8352 -70.9099 -73.9955 -1.2639 -2.6522 0.8985

JOB |

Energies

Energy Value Units
SCF Done: -448.973675774 Eh
Zero-point correction 0.312884 Eh
Thermal correction to Energy 0.328252 Eh
Thermal correction to Enthalpy 0.329196 Eh
Thermal correction to Gibbs Free Energy 0.270654 Eh
Sum of electronic and zero-point Energies -448.660792 Eh
Sum of electronic and thermal Energies -448.645424 Eh
Sum of electronic and thermal Enthalpies -448.644480 Eh
Sum of electronic and thermal Free Energies -448.703022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1830 -0.3190 -0.2512 1.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9095 -70.9558 -73.9095 -1.1727 2.7117 -1.0141

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