GENERAL INFO

Title: 000226792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143717
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: -818.985502645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4659 3.8046 -3.7257 6.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2812 -116.7073 -112.5136 -7.2411 -1.3977 11.6030

JOB |

Energies

Energy Value Units
SCF Done: -818.985470793 Eh
Zero-point correction 0.269499 Eh
Thermal correction to Energy 0.286766 Eh
Thermal correction to Enthalpy 0.287710 Eh
Thermal correction to Gibbs Free Energy 0.220941 Eh
Sum of electronic and zero-point Energies -818.715971 Eh
Sum of electronic and thermal Energies -818.698705 Eh
Sum of electronic and thermal Enthalpies -818.697761 Eh
Sum of electronic and thermal Free Energies -818.764530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7918 5.6050 -2.8846 6.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5470 -119.1247 -107.4340 9.3948 -7.2857 6.6096

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