GENERAL INFO

Title: 000124686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90647
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: -913.020245119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7340 0.2985 3.3616 3.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3663 -121.6955 -110.3858 24.7363 5.0850 -3.2084

JOB |

Energies

Energy Value Units
SCF Done: -913.020223512 Eh
Zero-point correction 0.254878 Eh
Thermal correction to Energy 0.271713 Eh
Thermal correction to Enthalpy 0.272657 Eh
Thermal correction to Gibbs Free Energy 0.210919 Eh
Sum of electronic and zero-point Energies -912.765345 Eh
Sum of electronic and thermal Energies -912.748511 Eh
Sum of electronic and thermal Enthalpies -912.747567 Eh
Sum of electronic and thermal Free Energies -912.809305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7849 -0.5848 3.3126 3.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6643 -120.6574 -109.8983 26.0347 -2.9669 2.8391

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