GENERAL INFO

Title: 000111054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88674
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: -913.094665428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4574 -1.3456 0.5997 1.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4177 -131.0159 -110.0823 -0.8077 8.7702 -7.3811

JOB |

Energies

Energy Value Units
SCF Done: -913.094663379 Eh
Zero-point correction 0.256238 Eh
Thermal correction to Energy 0.273443 Eh
Thermal correction to Enthalpy 0.274387 Eh
Thermal correction to Gibbs Free Energy 0.207471 Eh
Sum of electronic and zero-point Energies -912.838425 Eh
Sum of electronic and thermal Energies -912.821220 Eh
Sum of electronic and thermal Enthalpies -912.820276 Eh
Sum of electronic and thermal Free Energies -912.887193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4474 -1.3169 0.6673 1.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8615 -131.5385 -109.8565 -0.6555 8.0076 -6.6001

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