GENERAL INFO

Title: 000119052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 6
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: -1204.20688615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4916 4.7338 0.5043 5.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8601 -153.4876 -141.3331 6.9707 4.7304 2.6856

JOB |

Energies

Energy Value Units
SCF Done: -1204.20678252 Eh
Zero-point correction 0.384268 Eh
Thermal correction to Energy 0.408102 Eh
Thermal correction to Enthalpy 0.409046 Eh
Thermal correction to Gibbs Free Energy 0.332423 Eh
Sum of electronic and zero-point Energies -1203.822515 Eh
Sum of electronic and thermal Energies -1203.798681 Eh
Sum of electronic and thermal Enthalpies -1203.797737 Eh
Sum of electronic and thermal Free Energies -1203.874360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2306 -4.8692 -0.4341 5.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0321 -154.3642 -141.3158 -6.5602 -4.6676 2.7736

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