GENERAL INFO

Title: 000058565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 O 2
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: -919.758288262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2892 -0.3829 2.9784 3.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5497 -125.1666 -117.6481 7.9776 0.1788 3.1798

JOB |

Energies

Energy Value Units
SCF Done: -919.758284019 Eh
Zero-point correction 0.360466 Eh
Thermal correction to Energy 0.380290 Eh
Thermal correction to Enthalpy 0.381235 Eh
Thermal correction to Gibbs Free Energy 0.308997 Eh
Sum of electronic and zero-point Energies -919.397818 Eh
Sum of electronic and thermal Energies -919.377994 Eh
Sum of electronic and thermal Enthalpies -919.377049 Eh
Sum of electronic and thermal Free Energies -919.449287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3346 -0.9073 2.8578 3.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4909 -126.3183 -116.6108 7.4061 2.2647 1.7411

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