GENERAL INFO

Title: 000209499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 6 O 3
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: -1256.48744815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6695 -2.7408 0.3376 3.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6991 -163.3339 -156.8335 5.0628 -2.7552 -3.1020

JOB |

Energies

Energy Value Units
SCF Done: -1256.48741132 Eh
Zero-point correction 0.478944 Eh
Thermal correction to Energy 0.507387 Eh
Thermal correction to Enthalpy 0.508331 Eh
Thermal correction to Gibbs Free Energy 0.415506 Eh
Sum of electronic and zero-point Energies -1256.008468 Eh
Sum of electronic and thermal Energies -1255.980024 Eh
Sum of electronic and thermal Enthalpies -1255.979080 Eh
Sum of electronic and thermal Free Energies -1256.071906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5478 -2.8537 0.3442 3.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9388 -163.7624 -156.8239 5.8051 -2.9955 -2.8989

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