GENERAL INFO

Title: 000129205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 O 5
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: -1123.21081122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4424 -0.4404 1.9481 3.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7156 -129.2327 -146.2619 11.4338 11.4387 4.5592

JOB |

Energies

Energy Value Units
SCF Done: -1123.21082578 Eh
Zero-point correction 0.352289 Eh
Thermal correction to Energy 0.376993 Eh
Thermal correction to Enthalpy 0.377937 Eh
Thermal correction to Gibbs Free Energy 0.292076 Eh
Sum of electronic and zero-point Energies -1122.858537 Eh
Sum of electronic and thermal Energies -1122.833833 Eh
Sum of electronic and thermal Enthalpies -1122.832888 Eh
Sum of electronic and thermal Free Energies -1122.918750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4148 0.9913 -1.7709 3.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5031 -132.9177 -146.9106 -5.8105 -9.3750 3.3736

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