GENERAL INFO

Title: 000207613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 5 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: -1047.32887539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2988 0.1301 -0.0757 2.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1420 -144.8281 -127.7639 -10.5851 4.8953 -5.7335

JOB |

Energies

Energy Value Units
SCF Done: -1047.32887274 Eh
Zero-point correction 0.390251 Eh
Thermal correction to Energy 0.412142 Eh
Thermal correction to Enthalpy 0.413086 Eh
Thermal correction to Gibbs Free Energy 0.334854 Eh
Sum of electronic and zero-point Energies -1046.938622 Eh
Sum of electronic and thermal Energies -1046.916731 Eh
Sum of electronic and thermal Enthalpies -1046.915786 Eh
Sum of electronic and thermal Free Energies -1046.994019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2988 -0.1273 -0.0753 2.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0554 -125.9728 -146.7024 8.0884 8.0919 -0.9776

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