GENERAL INFO

Title: 000232196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O5
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: -1107.17157094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6557 3.0044 0.2224 5.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2029 -130.5314 -132.2983 -0.4222 8.7681 0.7280

JOB |

Energies

Energy Value Units
SCF Done: -1107.17159334 Eh
Zero-point correction 0.361535 Eh
Thermal correction to Energy 0.387118 Eh
Thermal correction to Enthalpy 0.388062 Eh
Thermal correction to Gibbs Free Energy 0.302282 Eh
Sum of electronic and zero-point Energies -1106.810059 Eh
Sum of electronic and thermal Energies -1106.784476 Eh
Sum of electronic and thermal Enthalpies -1106.783532 Eh
Sum of electronic and thermal Free Energies -1106.869311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9976 3.4133 1.7636 5.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8257 -131.7100 -129.7724 0.3251 10.0377 2.4756

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