GENERAL INFO

Title: 000093278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 3
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: -590.761114276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8955 0.0690 -0.6627 1.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8533 -67.1934 -76.4002 0.9931 -1.9097 7.9625

JOB |

Energies

Energy Value Units
SCF Done: -590.761072512 Eh
Zero-point correction 0.233241 Eh
Thermal correction to Energy 0.246059 Eh
Thermal correction to Enthalpy 0.247003 Eh
Thermal correction to Gibbs Free Energy 0.193218 Eh
Sum of electronic and zero-point Energies -590.527832 Eh
Sum of electronic and thermal Energies -590.515013 Eh
Sum of electronic and thermal Enthalpies -590.514069 Eh
Sum of electronic and thermal Free Energies -590.567855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0131 -0.2773 0.0218 0.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8991 -62.6019 -81.1892 0.1514 0.1254 -0.2541

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