GENERAL INFO

Title: 000112681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -989.292416179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2768 -3.9080 0.2667 10.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1245 -106.7423 -116.2528 14.0107 1.9200 0.6877

JOB |

Energies

Energy Value Units
SCF Done: -989.292403171 Eh
Zero-point correction 0.277085 Eh
Thermal correction to Energy 0.295963 Eh
Thermal correction to Enthalpy 0.296907 Eh
Thermal correction to Gibbs Free Energy 0.227999 Eh
Sum of electronic and zero-point Energies -989.015318 Eh
Sum of electronic and thermal Energies -988.996440 Eh
Sum of electronic and thermal Enthalpies -988.995496 Eh
Sum of electronic and thermal Free Energies -989.064404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7876 1.6452 1.7051 10.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9914 -104.2757 -115.2605 7.9320 4.6363 3.9403

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