GENERAL INFO

Title: 000031718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2 O 1
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: -881.427386865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4964 -1.3357 1.9791 2.4387

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6977 -115.7464 -122.5039 -6.5199 4.1007 -2.6061

JOB |

Energies

Energy Value Units
SCF Done: -881.427390537 Eh
Zero-point correction 0.339661 Eh
Thermal correction to Energy 0.357882 Eh
Thermal correction to Enthalpy 0.358826 Eh
Thermal correction to Gibbs Free Energy 0.291294 Eh
Sum of electronic and zero-point Energies -881.087730 Eh
Sum of electronic and thermal Energies -881.069509 Eh
Sum of electronic and thermal Enthalpies -881.068565 Eh
Sum of electronic and thermal Free Energies -881.136096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1517 0.7056 -2.0299 2.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9886 -119.4933 -122.1048 -1.6135 -5.7382 0.5005

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