GENERAL INFO

Title: 000214456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25N3O
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: -939.115362677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0625 0.5524 -1.3794 2.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6048 -127.4825 -135.4462 -7.0701 0.8006 1.9607

JOB |

Energies

Energy Value Units
SCF Done: -939.115364695 Eh
Zero-point correction 0.396944 Eh
Thermal correction to Energy 0.419791 Eh
Thermal correction to Enthalpy 0.420735 Eh
Thermal correction to Gibbs Free Energy 0.341293 Eh
Sum of electronic and zero-point Energies -938.718421 Eh
Sum of electronic and thermal Energies -938.695574 Eh
Sum of electronic and thermal Enthalpies -938.694629 Eh
Sum of electronic and thermal Free Energies -938.774072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0791 -0.6585 1.3064 2.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7733 -127.8344 -135.2684 6.9835 -0.3395 2.4832

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