GENERAL INFO

Title: 000001507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -818.252408669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8623 -0.0913 0.0565 11.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
37.7644 -75.1170 -114.4959 -18.7774 -1.7770 -3.2281

JOB |

Energies

Energy Value Units
SCF Done: -818.252416174 Eh
Zero-point correction 0.263993 Eh
Thermal correction to Energy 0.279568 Eh
Thermal correction to Enthalpy 0.280512 Eh
Thermal correction to Gibbs Free Energy 0.221262 Eh
Sum of electronic and zero-point Energies -817.988424 Eh
Sum of electronic and thermal Energies -817.972848 Eh
Sum of electronic and thermal Enthalpies -817.971904 Eh
Sum of electronic and thermal Free Energies -818.031154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4510 0.0371 0.0385 11.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
36.3895 -75.7552 -114.4814 16.9514 -2.6132 3.1266

Report data Creative Commons License
This HTML file Creative Commons License