GENERAL INFO

Title: 000006086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 2
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: -866.809794097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2570 0.0570 2.2207 2.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4865 -115.4066 -114.0303 6.1460 14.2988 -1.8236

JOB |

Energies

Energy Value Units
SCF Done: -866.809802016 Eh
Zero-point correction 0.386114 Eh
Thermal correction to Energy 0.406808 Eh
Thermal correction to Enthalpy 0.407752 Eh
Thermal correction to Gibbs Free Energy 0.335265 Eh
Sum of electronic and zero-point Energies -866.423688 Eh
Sum of electronic and thermal Energies -866.402994 Eh
Sum of electronic and thermal Enthalpies -866.402050 Eh
Sum of electronic and thermal Free Energies -866.474537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3309 2.1058 -0.5551 2.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3320 -112.3489 -116.6104 12.6055 -9.3023 1.4781

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