GENERAL INFO

Title: 000258956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160673
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: -1051.57701585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2066 -2.0166 -1.1975 2.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6542 -136.3721 -129.5972 -4.3191 -0.2576 -2.7972

JOB |

Energies

Energy Value Units
SCF Done: -1051.57702439 Eh
Zero-point correction 0.335073 Eh
Thermal correction to Energy 0.354865 Eh
Thermal correction to Enthalpy 0.355809 Eh
Thermal correction to Gibbs Free Energy 0.285875 Eh
Sum of electronic and zero-point Energies -1051.241952 Eh
Sum of electronic and thermal Energies -1051.222160 Eh
Sum of electronic and thermal Enthalpies -1051.221216 Eh
Sum of electronic and thermal Free Energies -1051.291149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6924 -1.5122 1.3441 2.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9407 -137.0767 -129.7402 -1.5827 -0.1418 2.8183

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