GENERAL INFO

Title: 000105000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 3 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: -975.026904303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8375 -0.6955 1.5337 7.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5256 -130.4383 -129.7072 -17.2850 -0.8172 0.1042

JOB |

Energies

Energy Value Units
SCF Done: -975.026815520 Eh
Zero-point correction 0.375094 Eh
Thermal correction to Energy 0.396755 Eh
Thermal correction to Enthalpy 0.397699 Eh
Thermal correction to Gibbs Free Energy 0.325838 Eh
Sum of electronic and zero-point Energies -974.651721 Eh
Sum of electronic and thermal Energies -974.630061 Eh
Sum of electronic and thermal Enthalpies -974.629117 Eh
Sum of electronic and thermal Free Energies -974.700977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4476 -2.3620 -1.5653 7.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1571 -137.4755 -129.7502 11.4081 -1.3054 0.1500

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