GENERAL INFO

Title: 000182174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 3
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: -761.802848170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5894 -0.1563 -3.5413 3.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9869 -108.0858 -91.0677 5.1080 5.3618 5.8577

JOB |

Energies

Energy Value Units
SCF Done: -761.802880928 Eh
Zero-point correction 0.238687 Eh
Thermal correction to Energy 0.254972 Eh
Thermal correction to Enthalpy 0.255916 Eh
Thermal correction to Gibbs Free Energy 0.191464 Eh
Sum of electronic and zero-point Energies -761.564194 Eh
Sum of electronic and thermal Energies -761.547909 Eh
Sum of electronic and thermal Enthalpies -761.546964 Eh
Sum of electronic and thermal Free Energies -761.611417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1285 -1.3289 -3.3362 3.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1767 -102.5572 -95.8123 4.8474 4.9422 10.6457

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