GENERAL INFO

Title: 000017761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 3
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: -787.804169440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7481 -1.0367 3.3402 3.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4072 -107.8859 -125.1413 -1.0435 -4.6831 5.2919

JOB |

Energies

Energy Value Units
SCF Done: -787.804173463 Eh
Zero-point correction 0.378562 Eh
Thermal correction to Energy 0.400129 Eh
Thermal correction to Enthalpy 0.401073 Eh
Thermal correction to Gibbs Free Energy 0.325685 Eh
Sum of electronic and zero-point Energies -787.425611 Eh
Sum of electronic and thermal Energies -787.404045 Eh
Sum of electronic and thermal Enthalpies -787.403101 Eh
Sum of electronic and thermal Free Energies -787.478489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7212 0.9802 -3.3631 3.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2779 -107.4898 -125.8234 1.4042 4.7576 4.5153

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