GENERAL INFO

Title: 000091894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -1030.60546821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7573 -4.6910 -0.0992 6.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1347 -118.1706 -139.2177 -17.4189 -0.3371 0.6415

JOB |

Energies

Energy Value Units
SCF Done: -1030.60549622 Eh
Zero-point correction 0.324713 Eh
Thermal correction to Energy 0.345390 Eh
Thermal correction to Enthalpy 0.346334 Eh
Thermal correction to Gibbs Free Energy 0.274448 Eh
Sum of electronic and zero-point Energies -1030.280783 Eh
Sum of electronic and thermal Energies -1030.260106 Eh
Sum of electronic and thermal Enthalpies -1030.259162 Eh
Sum of electronic and thermal Free Energies -1030.331048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2870 5.0325 0.0015 6.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8510 -115.3431 -139.2347 -17.0758 -0.0974 -0.0288

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