GENERAL INFO

Title: 000234088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O2
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: -856.146433161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4231 -7.0418 -0.0026 7.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1427 -95.8272 -114.2233 16.8380 0.0084 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -856.146430606 Eh
Zero-point correction 0.266176 Eh
Thermal correction to Energy 0.283239 Eh
Thermal correction to Enthalpy 0.284183 Eh
Thermal correction to Gibbs Free Energy 0.219826 Eh
Sum of electronic and zero-point Energies -855.880255 Eh
Sum of electronic and thermal Energies -855.863192 Eh
Sum of electronic and thermal Enthalpies -855.862248 Eh
Sum of electronic and thermal Free Energies -855.926605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6239 6.9981 0.0003 7.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1772 -98.0099 -114.2231 -17.5732 0.0044 0.0019

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