GENERAL INFO

Title: 000017018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 3 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -667.180993763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3821 3.2914 -0.0091 12.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
13.1334 -71.8244 -91.3113 18.7969 -0.0424 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -667.180988506 Eh
Zero-point correction 0.258806 Eh
Thermal correction to Energy 0.273143 Eh
Thermal correction to Enthalpy 0.274088 Eh
Thermal correction to Gibbs Free Energy 0.217151 Eh
Sum of electronic and zero-point Energies -666.922182 Eh
Sum of electronic and thermal Energies -666.907845 Eh
Sum of electronic and thermal Enthalpies -666.906901 Eh
Sum of electronic and thermal Free Energies -666.963837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9331 -3.2466 0.0119 12.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
11.2148 -72.2399 -91.3112 -18.8520 0.0364 0.0080

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