GENERAL INFO

Title: 000218278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129595
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: -919.770853647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6716 -0.2255 0.7613 5.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6084 -126.3335 -126.1829 -14.5090 -5.1553 -1.0247

JOB |

Energies

Energy Value Units
SCF Done: -919.770855695 Eh
Zero-point correction 0.359609 Eh
Thermal correction to Energy 0.379903 Eh
Thermal correction to Enthalpy 0.380847 Eh
Thermal correction to Gibbs Free Energy 0.309636 Eh
Sum of electronic and zero-point Energies -919.411247 Eh
Sum of electronic and thermal Energies -919.390953 Eh
Sum of electronic and thermal Enthalpies -919.390009 Eh
Sum of electronic and thermal Free Energies -919.461220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6451 0.6736 0.6921 5.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6029 -128.4564 -126.3363 -14.0756 5.2985 1.6070

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