GENERAL INFO

Title: 000055857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 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: -865.435296471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0939 0.2375 0.2323 0.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8735 -116.0510 -121.9036 -8.8038 1.0417 -6.2534

JOB |

Energies

Energy Value Units
SCF Done: -865.435307109 Eh
Zero-point correction 0.351630 Eh
Thermal correction to Energy 0.369927 Eh
Thermal correction to Enthalpy 0.370871 Eh
Thermal correction to Gibbs Free Energy 0.304416 Eh
Sum of electronic and zero-point Energies -865.083677 Eh
Sum of electronic and thermal Energies -865.065380 Eh
Sum of electronic and thermal Enthalpies -865.064436 Eh
Sum of electronic and thermal Free Energies -865.130891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0940 -0.2274 0.2420 0.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9395 -115.4762 -122.4333 -8.8152 -0.6595 6.0221

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