GENERAL INFO

Title: 000131476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -988.222078416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1480 0.6958 1.1861 4.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8774 -123.9223 -115.3563 9.5331 3.3720 0.9408

JOB |

Energies

Energy Value Units
SCF Done: -988.222123536 Eh
Zero-point correction 0.261438 Eh
Thermal correction to Energy 0.278896 Eh
Thermal correction to Enthalpy 0.279840 Eh
Thermal correction to Gibbs Free Energy 0.216610 Eh
Sum of electronic and zero-point Energies -987.960686 Eh
Sum of electronic and thermal Energies -987.943227 Eh
Sum of electronic and thermal Enthalpies -987.942283 Eh
Sum of electronic and thermal Free Energies -988.005513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1707 -0.8485 0.9883 4.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1154 -123.4773 -116.0877 10.0054 -1.3549 -1.5807

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