GENERAL INFO

Title: 000271394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172090
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: -1051.62019970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2822 0.9629 3.0333 3.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6362 -137.9810 -124.3849 -2.2386 -4.6788 -2.6578

JOB |

Energies

Energy Value Units
SCF Done: -1051.62020454 Eh
Zero-point correction 0.332095 Eh
Thermal correction to Energy 0.354431 Eh
Thermal correction to Enthalpy 0.355375 Eh
Thermal correction to Gibbs Free Energy 0.277901 Eh
Sum of electronic and zero-point Energies -1051.288110 Eh
Sum of electronic and thermal Energies -1051.265773 Eh
Sum of electronic and thermal Enthalpies -1051.264829 Eh
Sum of electronic and thermal Free Energies -1051.342304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9160 2.9540 -1.4853 3.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2601 -123.1685 -136.8060 -5.9323 6.9452 -0.6735

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