GENERAL INFO

Title: 000195613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -780.927964897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8819 0.5292 -0.0031 2.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7725 -97.8206 -102.6175 -7.0124 -0.2242 -0.0143

JOB |

Energies

Energy Value Units
SCF Done: -780.927987474 Eh
Zero-point correction 0.264541 Eh
Thermal correction to Energy 0.280466 Eh
Thermal correction to Enthalpy 0.281410 Eh
Thermal correction to Gibbs Free Energy 0.219330 Eh
Sum of electronic and zero-point Energies -780.663446 Eh
Sum of electronic and thermal Energies -780.647521 Eh
Sum of electronic and thermal Enthalpies -780.646577 Eh
Sum of electronic and thermal Free Energies -780.708657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8560 0.6541 -0.0127 2.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5271 -97.2532 -102.6188 -6.8398 -0.2139 -0.0234

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