GENERAL INFO

Title: 000048664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 4 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1067.49649790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6768 1.1412 -0.7929 11.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.8459 -97.9568 -137.6267 -15.9064 8.0228 1.2982

JOB |

Energies

Energy Value Units
SCF Done: -1067.49650157 Eh
Zero-point correction 0.384417 Eh
Thermal correction to Energy 0.408769 Eh
Thermal correction to Enthalpy 0.409713 Eh
Thermal correction to Gibbs Free Energy 0.328016 Eh
Sum of electronic and zero-point Energies -1067.112085 Eh
Sum of electronic and thermal Energies -1067.087733 Eh
Sum of electronic and thermal Enthalpies -1067.086789 Eh
Sum of electronic and thermal Free Energies -1067.168486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2855 -4.0098 0.1695 11.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.7140 -86.8944 -138.2268 32.7082 -0.1105 1.0980

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