GENERAL INFO

Title: 000184243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 3 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: -935.737964835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5552 2.3375 -0.8318 2.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3619 -127.3726 -131.5170 11.6985 -13.4593 -4.7597

JOB |

Energies

Energy Value Units
SCF Done: -935.737952574 Eh
Zero-point correction 0.343212 Eh
Thermal correction to Energy 0.364390 Eh
Thermal correction to Enthalpy 0.365334 Eh
Thermal correction to Gibbs Free Energy 0.290956 Eh
Sum of electronic and zero-point Energies -935.394741 Eh
Sum of electronic and thermal Energies -935.373562 Eh
Sum of electronic and thermal Enthalpies -935.372618 Eh
Sum of electronic and thermal Free Energies -935.446996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4174 -2.3046 -0.9885 2.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5741 -129.2178 -131.6355 10.0433 13.8682 3.9516

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