GENERAL INFO

Title: 000270856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N3O5
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: -1161.17473152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1379 -1.7935 2.2160 2.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1528 -134.6819 -153.9003 3.3630 4.6710 -3.3431

JOB |

Energies

Energy Value Units
SCF Done: -1161.17467621 Eh
Zero-point correction 0.362625 Eh
Thermal correction to Energy 0.384140 Eh
Thermal correction to Enthalpy 0.385084 Eh
Thermal correction to Gibbs Free Energy 0.312069 Eh
Sum of electronic and zero-point Energies -1160.812051 Eh
Sum of electronic and thermal Energies -1160.790536 Eh
Sum of electronic and thermal Enthalpies -1160.789592 Eh
Sum of electronic and thermal Free Energies -1160.862608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1559 -0.6155 2.7826 2.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4396 -141.5249 -148.6639 4.1255 2.7276 -9.6537

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