GENERAL INFO

Title: 000263853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O
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: -780.903218787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6603 -0.4141 0.0981 2.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1224 -94.4132 -112.2175 12.0187 -1.2561 -0.5729

JOB |

Energies

Energy Value Units
SCF Done: -780.903207127 Eh
Zero-point correction 0.263334 Eh
Thermal correction to Energy 0.279638 Eh
Thermal correction to Enthalpy 0.280583 Eh
Thermal correction to Gibbs Free Energy 0.217789 Eh
Sum of electronic and zero-point Energies -780.639873 Eh
Sum of electronic and thermal Energies -780.623569 Eh
Sum of electronic and thermal Enthalpies -780.622624 Eh
Sum of electronic and thermal Free Energies -780.685418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6867 -0.2003 0.0203 2.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4417 -96.2674 -112.2692 10.5276 0.0346 0.0366

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