GENERAL INFO

Title: 000176839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105374
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: -1030.54234121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8186 -1.8562 -3.9409 4.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1853 -124.0871 -144.9927 -5.3258 -10.3339 1.3515

JOB |

Energies

Energy Value Units
SCF Done: -1030.54227132 Eh
Zero-point correction 0.321402 Eh
Thermal correction to Energy 0.343400 Eh
Thermal correction to Enthalpy 0.344345 Eh
Thermal correction to Gibbs Free Energy 0.265591 Eh
Sum of electronic and zero-point Energies -1030.220870 Eh
Sum of electronic and thermal Energies -1030.198871 Eh
Sum of electronic and thermal Enthalpies -1030.197927 Eh
Sum of electronic and thermal Free Energies -1030.276680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9220 -1.3431 -4.0970 4.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8924 -124.9475 -145.3033 -4.2699 -8.8175 4.7508

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