GENERAL INFO

Title: 000105811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86614
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: -969.338892368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6961 7.4406 2.5539 10.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4003 -109.0169 -128.8226 -17.8447 -13.4016 -2.0569

JOB |

Energies

Energy Value Units
SCF Done: -969.338876000 Eh
Zero-point correction 0.279313 Eh
Thermal correction to Energy 0.298840 Eh
Thermal correction to Enthalpy 0.299784 Eh
Thermal correction to Gibbs Free Energy 0.229867 Eh
Sum of electronic and zero-point Energies -969.059563 Eh
Sum of electronic and thermal Energies -969.040036 Eh
Sum of electronic and thermal Enthalpies -969.039092 Eh
Sum of electronic and thermal Free Energies -969.109009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6082 7.4536 -2.7386 10.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4367 -110.6170 -127.8366 18.5080 -13.6560 0.5360

Report data Creative Commons License
This HTML file Creative Commons License