GENERAL INFO

Title: 000125862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 6 O 1
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: -1182.27192823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3919 0.3749 -1.0765 2.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9636 -167.5723 -158.4730 -1.2189 -4.5465 -2.2196

JOB |

Energies

Energy Value Units
SCF Done: -1182.27188191 Eh
Zero-point correction 0.484813 Eh
Thermal correction to Energy 0.509910 Eh
Thermal correction to Enthalpy 0.510855 Eh
Thermal correction to Gibbs Free Energy 0.430181 Eh
Sum of electronic and zero-point Energies -1181.787069 Eh
Sum of electronic and thermal Energies -1181.761972 Eh
Sum of electronic and thermal Enthalpies -1181.761027 Eh
Sum of electronic and thermal Free Energies -1181.841701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4242 -0.1711 1.0563 2.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0610 -167.4950 -158.4408 4.2506 3.7869 -1.4384

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