GENERAL INFO

Title: 000028692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22896
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: -881.488969910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8269 2.6380 -0.7352 2.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0829 -116.4971 -130.6705 -5.1348 0.6824 0.6973

JOB |

Energies

Energy Value Units
SCF Done: -881.488971716 Eh
Zero-point correction 0.339741 Eh
Thermal correction to Energy 0.358299 Eh
Thermal correction to Enthalpy 0.359243 Eh
Thermal correction to Gibbs Free Energy 0.292341 Eh
Sum of electronic and zero-point Energies -881.149230 Eh
Sum of electronic and thermal Energies -881.130673 Eh
Sum of electronic and thermal Enthalpies -881.129729 Eh
Sum of electronic and thermal Free Energies -881.196631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9476 2.5906 0.7578 2.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1118 -115.9673 -130.7444 5.0824 0.4442 -0.6952

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