GENERAL INFO

Title: 000149944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1068.29246053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3209 -1.6840 0.0278 8.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3358 -151.7153 -141.9969 -21.5746 -1.1957 0.5310

JOB |

Energies

Energy Value Units
SCF Done: -1068.29253781 Eh
Zero-point correction 0.397547 Eh
Thermal correction to Energy 0.420576 Eh
Thermal correction to Enthalpy 0.421520 Eh
Thermal correction to Gibbs Free Energy 0.342576 Eh
Sum of electronic and zero-point Energies -1067.894990 Eh
Sum of electronic and thermal Energies -1067.871962 Eh
Sum of electronic and thermal Enthalpies -1067.871018 Eh
Sum of electronic and thermal Free Energies -1067.949962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0957 2.5514 -0.1506 8.4896

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0386 -155.9473 -141.9812 21.0214 0.9516 0.7908

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