GENERAL INFO

Title: 000223919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131426
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: -919.753613022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4246 5.4166 1.8191 6.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8928 -130.6052 -124.4391 -15.7314 -7.0400 0.1237

JOB |

Energies

Energy Value Units
SCF Done: -919.753462213 Eh
Zero-point correction 0.357288 Eh
Thermal correction to Energy 0.378521 Eh
Thermal correction to Enthalpy 0.379465 Eh
Thermal correction to Gibbs Free Energy 0.302653 Eh
Sum of electronic and zero-point Energies -919.396174 Eh
Sum of electronic and thermal Energies -919.374941 Eh
Sum of electronic and thermal Enthalpies -919.373997 Eh
Sum of electronic and thermal Free Energies -919.450809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8026 4.2976 -4.0991 6.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0949 -129.0977 -129.8655 11.7693 -9.2864 4.2187

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