GENERAL INFO

Title: 000229420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141599
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: -1107.17220569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9182 3.6959 0.7938 5.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9236 -132.3144 -126.4410 2.0437 5.6174 -3.2816

JOB |

Energies

Energy Value Units
SCF Done: -1107.17219238 Eh
Zero-point correction 0.361686 Eh
Thermal correction to Energy 0.387203 Eh
Thermal correction to Enthalpy 0.388147 Eh
Thermal correction to Gibbs Free Energy 0.303103 Eh
Sum of electronic and zero-point Energies -1106.810506 Eh
Sum of electronic and thermal Energies -1106.784990 Eh
Sum of electronic and thermal Enthalpies -1106.784045 Eh
Sum of electronic and thermal Free Energies -1106.869090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2239 4.0454 1.6978 5.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7822 -130.8229 -125.2256 3.5925 7.4777 -2.5687

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