GENERAL INFO

Title: 000026479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -687.833468778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1471 0.4296 -0.5539 1.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6803 -86.2325 -92.7888 4.3748 0.6514 -0.7435

JOB |

Energies

Energy Value Units
SCF Done: -687.833492056 Eh
Zero-point correction 0.254989 Eh
Thermal correction to Energy 0.271287 Eh
Thermal correction to Enthalpy 0.272231 Eh
Thermal correction to Gibbs Free Energy 0.210419 Eh
Sum of electronic and zero-point Energies -687.578503 Eh
Sum of electronic and thermal Energies -687.562205 Eh
Sum of electronic and thermal Enthalpies -687.561261 Eh
Sum of electronic and thermal Free Energies -687.623073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1034 -0.5971 0.4824 1.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8111 -84.9332 -92.7492 -6.6792 -1.6902 0.1127

Report data Creative Commons License
This HTML file Creative Commons License