GENERAL INFO

Title: 000217801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2O2
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: -919.785488776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2231 3.8342 -2.2636 5.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5478 -136.5297 -125.1069 -10.0763 -13.0015 -4.3442

JOB |

Energies

Energy Value Units
SCF Done: -919.785450509 Eh
Zero-point correction 0.362397 Eh
Thermal correction to Energy 0.381626 Eh
Thermal correction to Enthalpy 0.382570 Eh
Thermal correction to Gibbs Free Energy 0.310618 Eh
Sum of electronic and zero-point Energies -919.423053 Eh
Sum of electronic and thermal Energies -919.403825 Eh
Sum of electronic and thermal Enthalpies -919.402880 Eh
Sum of electronic and thermal Free Energies -919.474833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2430 -4.3151 -1.0389 5.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1969 -133.4402 -128.8742 -6.7960 14.7512 7.0036

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