GENERAL INFO

Title: 000214749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N3O
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: -819.025947595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4179 -0.9307 2.4685 3.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2342 -109.0243 -103.0476 -0.9535 -2.6589 -11.6649

JOB |

Energies

Energy Value Units
SCF Done: -819.025969020 Eh
Zero-point correction 0.272772 Eh
Thermal correction to Energy 0.288864 Eh
Thermal correction to Enthalpy 0.289808 Eh
Thermal correction to Gibbs Free Energy 0.228388 Eh
Sum of electronic and zero-point Energies -818.753197 Eh
Sum of electronic and thermal Energies -818.737105 Eh
Sum of electronic and thermal Enthalpies -818.736161 Eh
Sum of electronic and thermal Free Energies -818.797581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4337 0.8459 2.4835 3.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1093 -110.2608 -102.2241 -1.0308 2.3983 11.1880

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