GENERAL INFO

Title: 000212055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H31N3
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: -829.489484026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6652 -0.2759 -1.2820 2.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6784 -120.0534 -127.5240 -1.7354 0.3696 0.4440

JOB |

Energies

Energy Value Units
SCF Done: -829.489481455 Eh
Zero-point correction 0.453397 Eh
Thermal correction to Energy 0.477213 Eh
Thermal correction to Enthalpy 0.478157 Eh
Thermal correction to Gibbs Free Energy 0.395759 Eh
Sum of electronic and zero-point Energies -829.036084 Eh
Sum of electronic and thermal Energies -829.012269 Eh
Sum of electronic and thermal Enthalpies -829.011324 Eh
Sum of electronic and thermal Free Energies -829.093723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6254 -0.3196 -1.3223 2.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0408 -120.2560 -127.6288 -2.1701 0.1644 0.2063

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