GENERAL INFO

Title: 000297035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26N4O
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: -1032.48945878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6566 -6.1098 0.2283 7.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8018 -159.4616 -142.4487 -10.9202 -1.2380 -0.0273

JOB |

Energies

Energy Value Units
SCF Done: -1032.48936551 Eh
Zero-point correction 0.426415 Eh
Thermal correction to Energy 0.447654 Eh
Thermal correction to Enthalpy 0.448599 Eh
Thermal correction to Gibbs Free Energy 0.375679 Eh
Sum of electronic and zero-point Energies -1032.062951 Eh
Sum of electronic and thermal Energies -1032.041711 Eh
Sum of electronic and thermal Enthalpies -1032.040767 Eh
Sum of electronic and thermal Free Energies -1032.113687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6782 6.1003 0.0537 7.1236

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0177 -159.8962 -142.4911 12.0721 1.8457 -0.9533

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