GENERAL INFO

Title: 000121499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 O 4
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: -915.272255940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6852 2.7995 0.1333 7.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1301 -116.3288 -104.8364 12.1194 2.9318 0.5448

JOB |

Energies

Energy Value Units
SCF Done: -915.272258662 Eh
Zero-point correction 0.296821 Eh
Thermal correction to Energy 0.315749 Eh
Thermal correction to Enthalpy 0.316694 Eh
Thermal correction to Gibbs Free Energy 0.247392 Eh
Sum of electronic and zero-point Energies -914.975438 Eh
Sum of electronic and thermal Energies -914.956509 Eh
Sum of electronic and thermal Enthalpies -914.955565 Eh
Sum of electronic and thermal Free Energies -915.024866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9221 2.1467 -0.1362 7.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2261 -118.9725 -105.0558 15.8890 3.9745 0.2216

Report data Creative Commons License
This HTML file Creative Commons License