GENERAL INFO

Title: 000235420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137343
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: -1201.74157963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0905 0.3145 -3.2589 3.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0983 -142.3929 -147.0389 -9.1195 16.9097 0.5920

JOB |

Energies

Energy Value Units
SCF Done: -1201.74153445 Eh
Zero-point correction 0.337102 Eh
Thermal correction to Energy 0.362507 Eh
Thermal correction to Enthalpy 0.363451 Eh
Thermal correction to Gibbs Free Energy 0.278932 Eh
Sum of electronic and zero-point Energies -1201.404433 Eh
Sum of electronic and thermal Energies -1201.379028 Eh
Sum of electronic and thermal Enthalpies -1201.378084 Eh
Sum of electronic and thermal Free Energies -1201.462603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1528 -2.5271 -2.0767 3.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0100 -142.5342 -144.5418 -20.5381 -7.0869 -1.5160

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