GENERAL INFO

Title: 000049104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -648.577220101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1305 -1.8216 1.8506 2.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6318 -72.6582 -88.4563 1.4365 -3.7215 -0.0988

JOB |

Energies

Energy Value Units
SCF Done: -648.577224324 Eh
Zero-point correction 0.227278 Eh
Thermal correction to Energy 0.242277 Eh
Thermal correction to Enthalpy 0.243221 Eh
Thermal correction to Gibbs Free Energy 0.184504 Eh
Sum of electronic and zero-point Energies -648.349946 Eh
Sum of electronic and thermal Energies -648.334948 Eh
Sum of electronic and thermal Enthalpies -648.334003 Eh
Sum of electronic and thermal Free Energies -648.392721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1834 2.1006 1.4863 2.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9812 -73.5123 -87.6324 1.5653 3.6457 -3.0630

Report data Creative Commons License
This HTML file Creative Commons License