GENERAL INFO

Title: 000231381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H32N4O2
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: -1073.17175115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -2.2980 0.0003 2.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4242 -145.0993 -170.1035 -0.0021 -3.1350 -0.0121

JOB |

Energies

Energy Value Units
SCF Done: -1073.17175111 Eh
Zero-point correction 0.493021 Eh
Thermal correction to Energy 0.516486 Eh
Thermal correction to Enthalpy 0.517430 Eh
Thermal correction to Gibbs Free Energy 0.437941 Eh
Sum of electronic and zero-point Energies -1072.678730 Eh
Sum of electronic and thermal Energies -1072.655265 Eh
Sum of electronic and thermal Enthalpies -1072.654321 Eh
Sum of electronic and thermal Free Energies -1072.733811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0004 2.2980 2.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3751 -170.1521 -143.1178 -2.6424 0.0001 -0.0044

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