GENERAL INFO

Title: 000282361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO6
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: -1201.93390377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7030 1.0003 1.3606 4.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1801 -127.2977 -152.9027 -13.3995 -4.9744 3.7854

JOB |

Energies

Energy Value Units
SCF Done: -1201.93383086 Eh
Zero-point correction 0.338695 Eh
Thermal correction to Energy 0.364207 Eh
Thermal correction to Enthalpy 0.365152 Eh
Thermal correction to Gibbs Free Energy 0.279728 Eh
Sum of electronic and zero-point Energies -1201.595135 Eh
Sum of electronic and thermal Energies -1201.569623 Eh
Sum of electronic and thermal Enthalpies -1201.568679 Eh
Sum of electronic and thermal Free Energies -1201.654103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7544 0.7925 1.3576 4.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8680 -128.7868 -152.8197 -13.6898 -5.5421 4.2872

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