GENERAL INFO

Title: 000231513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N3O2
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: -894.152573045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9005 -0.8007 1.3100 5.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8594 -111.5859 -124.1757 -4.6090 -8.2051 -3.5746

JOB |

Energies

Energy Value Units
SCF Done: -894.152574702 Eh
Zero-point correction 0.275318 Eh
Thermal correction to Energy 0.293075 Eh
Thermal correction to Enthalpy 0.294019 Eh
Thermal correction to Gibbs Free Energy 0.226121 Eh
Sum of electronic and zero-point Energies -893.877257 Eh
Sum of electronic and thermal Energies -893.859500 Eh
Sum of electronic and thermal Enthalpies -893.858556 Eh
Sum of electronic and thermal Free Energies -893.926454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9215 -0.9205 -1.1423 5.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7606 -110.4819 -124.9114 2.6051 -8.9332 2.0600

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