GENERAL INFO

Title: 000114997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 3 O 2
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: -854.877618169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2803 3.1020 -0.1636 7.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5759 -111.0799 -108.6612 -12.3158 10.6995 -4.2244

JOB |

Energies

Energy Value Units
SCF Done: -854.877600905 Eh
Zero-point correction 0.245152 Eh
Thermal correction to Energy 0.261903 Eh
Thermal correction to Enthalpy 0.262847 Eh
Thermal correction to Gibbs Free Energy 0.199565 Eh
Sum of electronic and zero-point Energies -854.632449 Eh
Sum of electronic and thermal Energies -854.615698 Eh
Sum of electronic and thermal Enthalpies -854.614754 Eh
Sum of electronic and thermal Free Energies -854.678036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3231 2.6946 1.3596 7.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5537 -106.3560 -113.1899 -16.1297 2.4411 -3.0729

Report data Creative Commons License
This HTML file Creative Commons License