GENERAL INFO

Title: 000130587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 3 O 3
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: -969.318450101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6081 2.7462 3.2534 5.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5683 -104.7367 -126.8453 9.1087 10.6498 4.2462

JOB |

Energies

Energy Value Units
SCF Done: -969.318418857 Eh
Zero-point correction 0.279155 Eh
Thermal correction to Energy 0.298447 Eh
Thermal correction to Enthalpy 0.299391 Eh
Thermal correction to Gibbs Free Energy 0.227838 Eh
Sum of electronic and zero-point Energies -969.039264 Eh
Sum of electronic and thermal Energies -969.019972 Eh
Sum of electronic and thermal Enthalpies -969.019028 Eh
Sum of electronic and thermal Free Energies -969.090581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6880 2.9315 -2.9918 5.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6395 -104.1096 -128.1264 -9.2840 10.5706 -3.1403

Report data Creative Commons License
This HTML file Creative Commons License