GENERAL INFO

Title: 000102090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82231
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: -448.971548255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3307 1.0680 -0.7102 1.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3180 -75.5332 -70.7192 6.8671 -3.6708 0.7434

JOB |

Energies

Energy Value Units
SCF Done: -448.971558181 Eh
Zero-point correction 0.313749 Eh
Thermal correction to Energy 0.329164 Eh
Thermal correction to Enthalpy 0.330109 Eh
Thermal correction to Gibbs Free Energy 0.270071 Eh
Sum of electronic and zero-point Energies -448.657809 Eh
Sum of electronic and thermal Energies -448.642394 Eh
Sum of electronic and thermal Enthalpies -448.641449 Eh
Sum of electronic and thermal Free Energies -448.701487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3479 -1.0384 -0.7450 1.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1206 -75.6054 -70.8596 6.6497 3.8831 -1.0227

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