GENERAL INFO

Title: 000026848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 O 1
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: -704.755612775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6819 -2.1042 0.4841 2.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9374 -96.8510 -96.5620 5.0962 0.2271 2.0692

JOB |

Energies

Energy Value Units
SCF Done: -704.755581529 Eh
Zero-point correction 0.250582 Eh
Thermal correction to Energy 0.265044 Eh
Thermal correction to Enthalpy 0.265989 Eh
Thermal correction to Gibbs Free Energy 0.207471 Eh
Sum of electronic and zero-point Energies -704.505000 Eh
Sum of electronic and thermal Energies -704.490537 Eh
Sum of electronic and thermal Enthalpies -704.489593 Eh
Sum of electronic and thermal Free Energies -704.548110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6420 1.8383 1.1557 2.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4773 -95.6542 -98.1908 4.0459 0.8181 -2.0170

Report data Creative Commons License
This HTML file Creative Commons License