GENERAL INFO

Title: 000232198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139423
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: -1204.32953479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9495 -6.2469 0.9598 6.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4776 -132.8155 -150.2649 -5.6489 -8.2232 4.5980

JOB |

Energies

Energy Value Units
SCF Done: -1204.32951733 Eh
Zero-point correction 0.382288 Eh
Thermal correction to Energy 0.409590 Eh
Thermal correction to Enthalpy 0.410535 Eh
Thermal correction to Gibbs Free Energy 0.319452 Eh
Sum of electronic and zero-point Energies -1203.947230 Eh
Sum of electronic and thermal Energies -1203.919927 Eh
Sum of electronic and thermal Enthalpies -1203.918983 Eh
Sum of electronic and thermal Free Energies -1204.010066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3773 6.4384 0.6334 6.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5901 -135.6862 -147.3855 4.4260 7.9967 8.8377

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