GENERAL INFO

Title: 000280281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO4
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: -1051.57560338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2580 1.2356 -0.4892 1.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3084 -134.4191 -125.3017 -19.1223 -3.9616 4.1501

JOB |

Energies

Energy Value Units
SCF Done: -1051.57543924 Eh
Zero-point correction 0.334542 Eh
Thermal correction to Energy 0.355153 Eh
Thermal correction to Enthalpy 0.356098 Eh
Thermal correction to Gibbs Free Energy 0.285564 Eh
Sum of electronic and zero-point Energies -1051.240897 Eh
Sum of electronic and thermal Energies -1051.220286 Eh
Sum of electronic and thermal Enthalpies -1051.219342 Eh
Sum of electronic and thermal Free Energies -1051.289875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1918 -1.2257 -0.5415 1.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6753 -131.9765 -125.8201 -20.4856 3.0368 -5.1202

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