GENERAL INFO

Title: 000047376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -446.517023318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8283 0.9736 0.3506 1.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9042 -66.0442 -70.4725 5.6217 0.3947 -2.5574

JOB |

Energies

Energy Value Units
SCF Done: -446.516999943 Eh
Zero-point correction 0.266293 Eh
Thermal correction to Energy 0.281427 Eh
Thermal correction to Enthalpy 0.282371 Eh
Thermal correction to Gibbs Free Energy 0.223835 Eh
Sum of electronic and zero-point Energies -446.250707 Eh
Sum of electronic and thermal Energies -446.235573 Eh
Sum of electronic and thermal Enthalpies -446.234629 Eh
Sum of electronic and thermal Free Energies -446.293165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8542 0.9508 -0.3522 1.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1781 -65.8172 -70.4501 -5.5969 0.3871 2.6507

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