GENERAL INFO

Title: 000287769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19N3O3
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: -1085.76040077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3943 -0.7709 -3.4647 6.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7832 -140.6944 -141.9739 -2.9976 2.1531 -2.2635

JOB |

Energies

Energy Value Units
SCF Done: -1085.76036760 Eh
Zero-point correction 0.335622 Eh
Thermal correction to Energy 0.359241 Eh
Thermal correction to Enthalpy 0.360185 Eh
Thermal correction to Gibbs Free Energy 0.278834 Eh
Sum of electronic and zero-point Energies -1085.424745 Eh
Sum of electronic and thermal Energies -1085.401126 Eh
Sum of electronic and thermal Enthalpies -1085.400182 Eh
Sum of electronic and thermal Free Energies -1085.481534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3603 3.5959 0.1624 6.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2537 -142.5767 -139.8963 1.9592 -3.4836 -1.7453

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