GENERAL INFO

Title: 000173305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 4
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: -1051.64854755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3970 -0.7900 -2.5429 2.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0954 -121.0074 -135.9881 -6.0907 -4.2659 17.7263

JOB |

Energies

Energy Value Units
SCF Done: -1051.64852581 Eh
Zero-point correction 0.333096 Eh
Thermal correction to Energy 0.355120 Eh
Thermal correction to Enthalpy 0.356064 Eh
Thermal correction to Gibbs Free Energy 0.275706 Eh
Sum of electronic and zero-point Energies -1051.315430 Eh
Sum of electronic and thermal Energies -1051.293406 Eh
Sum of electronic and thermal Enthalpies -1051.292462 Eh
Sum of electronic and thermal Free Energies -1051.372819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3251 -0.7079 -2.5771 2.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3656 -122.1520 -134.5885 -5.4026 -4.4500 18.2927

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