GENERAL INFO

Title: 000247760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N3O5
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: -1238.57695084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5724 1.9435 -0.2427 4.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5321 -148.4253 -129.5288 -5.3644 -8.1707 3.7891

JOB |

Energies

Energy Value Units
SCF Done: -1238.57703125 Eh
Zero-point correction 0.390580 Eh
Thermal correction to Energy 0.418155 Eh
Thermal correction to Enthalpy 0.419099 Eh
Thermal correction to Gibbs Free Energy 0.330965 Eh
Sum of electronic and zero-point Energies -1238.186451 Eh
Sum of electronic and thermal Energies -1238.158876 Eh
Sum of electronic and thermal Enthalpies -1238.157932 Eh
Sum of electronic and thermal Free Energies -1238.246066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2837 -0.7843 2.4040 4.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5763 -131.6876 -144.5599 5.1838 7.6265 6.8525

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