GENERAL INFO

Title: 000194829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1332.59144548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2944 3.2476 -0.6949 3.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4457 -156.7638 -174.6091 -23.0432 -11.4762 -2.2159

JOB |

Energies

Energy Value Units
SCF Done: -1332.59145084 Eh
Zero-point correction 0.490772 Eh
Thermal correction to Energy 0.520936 Eh
Thermal correction to Enthalpy 0.521880 Eh
Thermal correction to Gibbs Free Energy 0.426818 Eh
Sum of electronic and zero-point Energies -1332.100679 Eh
Sum of electronic and thermal Energies -1332.070515 Eh
Sum of electronic and thermal Enthalpies -1332.069570 Eh
Sum of electronic and thermal Free Energies -1332.164632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2579 3.2608 -0.7004 3.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6728 -157.2719 -174.6184 -22.2241 -11.7341 -1.7352

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