GENERAL INFO

Title: 000064086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -994.705417031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1734 -1.2299 1.9469 3.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7598 -138.5813 -129.5259 0.4255 10.3910 6.0145

JOB |

Energies

Energy Value Units
SCF Done: -994.705419382 Eh
Zero-point correction 0.345488 Eh
Thermal correction to Energy 0.367402 Eh
Thermal correction to Enthalpy 0.368346 Eh
Thermal correction to Gibbs Free Energy 0.293492 Eh
Sum of electronic and zero-point Energies -994.359931 Eh
Sum of electronic and thermal Energies -994.338017 Eh
Sum of electronic and thermal Enthalpies -994.337073 Eh
Sum of electronic and thermal Free Energies -994.411927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1799 1.2665 -1.9159 3.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2199 -138.9257 -129.4059 -0.5193 -10.1016 5.9413

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