GENERAL INFO

Title: 000055379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 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: -791.688039383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9747 -2.9859 0.9936 4.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3298 -114.7950 -117.9336 9.5342 -4.1394 -0.4275

JOB |

Energies

Energy Value Units
SCF Done: -791.688020617 Eh
Zero-point correction 0.381153 Eh
Thermal correction to Energy 0.400584 Eh
Thermal correction to Enthalpy 0.401529 Eh
Thermal correction to Gibbs Free Energy 0.330338 Eh
Sum of electronic and zero-point Energies -791.306868 Eh
Sum of electronic and thermal Energies -791.287436 Eh
Sum of electronic and thermal Enthalpies -791.286492 Eh
Sum of electronic and thermal Free Energies -791.357683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0211 2.5116 1.8212 4.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0465 -114.7232 -118.3315 8.1288 6.6024 0.8122

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