GENERAL INFO

Title: 000134009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 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: -725.771065723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0008 0.0003 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2789 -97.9916 -98.0624 1.4570 -4.2177 -0.5845

JOB |

Energies

Energy Value Units
SCF Done: -725.771070051 Eh
Zero-point correction 0.258672 Eh
Thermal correction to Energy 0.275083 Eh
Thermal correction to Enthalpy 0.276028 Eh
Thermal correction to Gibbs Free Energy 0.215964 Eh
Sum of electronic and zero-point Energies -725.512398 Eh
Sum of electronic and thermal Energies -725.495987 Eh
Sum of electronic and thermal Enthalpies -725.495042 Eh
Sum of electronic and thermal Free Energies -725.555106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0008 -0.0004 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2857 -97.9622 -98.0832 -1.3298 4.2934 -0.5202

Report data Creative Commons License
This HTML file Creative Commons License