GENERAL INFO

Title: 000107988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 5
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: -952.501608404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8467 -3.6818 4.1261 5.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3809 -111.7845 -110.4312 4.7525 13.8006 -4.5346

JOB |

Energies

Energy Value Units
SCF Done: -952.501585270 Eh
Zero-point correction 0.295762 Eh
Thermal correction to Energy 0.315534 Eh
Thermal correction to Enthalpy 0.316478 Eh
Thermal correction to Gibbs Free Energy 0.246897 Eh
Sum of electronic and zero-point Energies -952.205824 Eh
Sum of electronic and thermal Energies -952.186051 Eh
Sum of electronic and thermal Enthalpies -952.185107 Eh
Sum of electronic and thermal Free Energies -952.254688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6675 3.5419 4.2783 5.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1483 -113.1817 -110.4404 5.0257 -13.2013 4.4598

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