GENERAL INFO

Title: 000115663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93768
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: -447.770950680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9375 -0.5508 0.1239 1.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4500 -71.7497 -70.3497 0.0609 1.1513 0.7611

JOB |

Energies

Energy Value Units
SCF Done: -447.770951774 Eh
Zero-point correction 0.294574 Eh
Thermal correction to Energy 0.307309 Eh
Thermal correction to Enthalpy 0.308253 Eh
Thermal correction to Gibbs Free Energy 0.255264 Eh
Sum of electronic and zero-point Energies -447.476377 Eh
Sum of electronic and thermal Energies -447.463643 Eh
Sum of electronic and thermal Enthalpies -447.462698 Eh
Sum of electronic and thermal Free Energies -447.515688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9314 0.5615 0.1213 1.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5664 -71.7520 -70.3415 0.0605 -1.1485 -0.7719

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