GENERAL INFO

Title: 000294430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NO6
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: -1204.21172137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5916 3.4498 1.2111 3.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5800 -166.7180 -143.2863 10.2638 1.4120 -5.9520

JOB |

Energies

Energy Value Units
SCF Done: -1204.21157612 Eh
Zero-point correction 0.379313 Eh
Thermal correction to Energy 0.406063 Eh
Thermal correction to Enthalpy 0.407007 Eh
Thermal correction to Gibbs Free Energy 0.320117 Eh
Sum of electronic and zero-point Energies -1203.832263 Eh
Sum of electronic and thermal Energies -1203.805513 Eh
Sum of electronic and thermal Enthalpies -1203.804569 Eh
Sum of electronic and thermal Free Energies -1203.891459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2896 -3.1184 1.5270 3.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7932 -163.1442 -144.4197 15.6201 -6.3118 7.1771

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