GENERAL INFO

Title: 000299666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187915
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: -919.781135625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1720 -0.9857 -0.4204 1.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0072 -134.8287 -121.2389 -10.7389 1.0479 0.1885

JOB |

Energies

Energy Value Units
SCF Done: -919.781071395 Eh
Zero-point correction 0.359653 Eh
Thermal correction to Energy 0.378697 Eh
Thermal correction to Enthalpy 0.379641 Eh
Thermal correction to Gibbs Free Energy 0.310323 Eh
Sum of electronic and zero-point Energies -919.421419 Eh
Sum of electronic and thermal Energies -919.402374 Eh
Sum of electronic and thermal Enthalpies -919.401430 Eh
Sum of electronic and thermal Free Energies -919.470748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1871 -1.0548 0.0130 1.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7670 -131.7939 -123.5944 -9.7160 5.5909 5.0375

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