GENERAL INFO

Title: 000053202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -1201.63845936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4198 0.5447 -0.5499 3.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4525 -145.4857 -142.5746 -12.0266 -12.2592 -2.4356

JOB |

Energies

Energy Value Units
SCF Done: -1201.63838918 Eh
Zero-point correction 0.408302 Eh
Thermal correction to Energy 0.435033 Eh
Thermal correction to Enthalpy 0.435977 Eh
Thermal correction to Gibbs Free Energy 0.348822 Eh
Sum of electronic and zero-point Energies -1201.230087 Eh
Sum of electronic and thermal Energies -1201.203356 Eh
Sum of electronic and thermal Enthalpies -1201.202412 Eh
Sum of electronic and thermal Free Energies -1201.289567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4354 -0.6523 -0.2634 3.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4529 -144.1784 -145.0184 -8.7192 12.7638 3.1669

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