GENERAL INFO

Title: 000047916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30822
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: -648.493131592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.7244 0.2249 1.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3074 -78.0874 -82.0216 0.0002 -0.0006 0.9357

JOB |

Energies

Energy Value Units
SCF Done: -648.493128535 Eh
Zero-point correction 0.231593 Eh
Thermal correction to Energy 0.243167 Eh
Thermal correction to Enthalpy 0.244111 Eh
Thermal correction to Gibbs Free Energy 0.194714 Eh
Sum of electronic and zero-point Energies -648.261536 Eh
Sum of electronic and thermal Energies -648.249962 Eh
Sum of electronic and thermal Enthalpies -648.249017 Eh
Sum of electronic and thermal Free Energies -648.298415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.7251 -0.2191 1.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3073 -78.0854 -82.0294 0.0000 0.0001 1.0041

Report data Creative Commons License
This HTML file Creative Commons License