GENERAL INFO

Title: 000188186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -913.107015207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5267 -2.6443 -0.0884 3.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3603 -107.1687 -116.8396 -6.9211 8.0683 7.2466

JOB |

Energies

Energy Value Units
SCF Done: -913.106999653 Eh
Zero-point correction 0.256213 Eh
Thermal correction to Energy 0.273540 Eh
Thermal correction to Enthalpy 0.274485 Eh
Thermal correction to Gibbs Free Energy 0.208759 Eh
Sum of electronic and zero-point Energies -912.850787 Eh
Sum of electronic and thermal Energies -912.833459 Eh
Sum of electronic and thermal Enthalpies -912.832515 Eh
Sum of electronic and thermal Free Energies -912.898241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4011 -2.6139 -0.7333 3.0550

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8032 -103.9604 -120.0961 3.5884 9.5918 -3.3518

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