GENERAL INFO

Title: 000274912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2O3
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: -994.871060578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0112 -3.5179 -0.0593 5.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8098 -127.3499 -130.1085 19.7782 -0.6039 1.2357

JOB |

Energies

Energy Value Units
SCF Done: -994.871096911 Eh
Zero-point correction 0.365612 Eh
Thermal correction to Energy 0.385628 Eh
Thermal correction to Enthalpy 0.386572 Eh
Thermal correction to Gibbs Free Energy 0.317349 Eh
Sum of electronic and zero-point Energies -994.505485 Eh
Sum of electronic and thermal Energies -994.485469 Eh
Sum of electronic and thermal Enthalpies -994.484524 Eh
Sum of electronic and thermal Free Energies -994.553748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9100 3.6296 0.1189 5.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7396 -128.3533 -130.2287 20.0984 1.3731 -1.4950

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