GENERAL INFO

Title: 000161799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 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: -782.849350210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9706 1.7948 -1.2063 4.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9685 -83.7796 -96.7510 2.5247 3.0766 -2.6287

JOB |

Energies

Energy Value Units
SCF Done: -782.849300485 Eh
Zero-point correction 0.246256 Eh
Thermal correction to Energy 0.263690 Eh
Thermal correction to Enthalpy 0.264634 Eh
Thermal correction to Gibbs Free Energy 0.199647 Eh
Sum of electronic and zero-point Energies -782.603045 Eh
Sum of electronic and thermal Energies -782.585610 Eh
Sum of electronic and thermal Enthalpies -782.584666 Eh
Sum of electronic and thermal Free Energies -782.649654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2538 1.2897 -0.8253 4.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0942 -84.3287 -96.8298 2.1645 3.7760 -1.6602

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