GENERAL INFO

Title: 000048404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2 O 3
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: -1031.80289838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0152 1.5139 -0.0418 1.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6486 -137.9148 -141.2626 -8.8834 -4.4609 -4.5432

JOB |

Energies

Energy Value Units
SCF Done: -1031.80262195 Eh
Zero-point correction 0.348658 Eh
Thermal correction to Energy 0.369128 Eh
Thermal correction to Enthalpy 0.370072 Eh
Thermal correction to Gibbs Free Energy 0.296629 Eh
Sum of electronic and zero-point Energies -1031.453964 Eh
Sum of electronic and thermal Energies -1031.433494 Eh
Sum of electronic and thermal Enthalpies -1031.432549 Eh
Sum of electronic and thermal Free Energies -1031.505993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0264 -1.4868 -0.2832 1.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7097 -139.4951 -139.6745 -9.7294 3.2307 4.5091

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