GENERAL INFO

Title: 000121210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 3 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: -1007.60300100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4256 -1.7716 -0.2027 2.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9522 -132.0277 -134.8294 -3.1898 1.2625 1.7718

JOB |

Energies

Energy Value Units
SCF Done: -1007.60299323 Eh
Zero-point correction 0.298292 Eh
Thermal correction to Energy 0.318644 Eh
Thermal correction to Enthalpy 0.319589 Eh
Thermal correction to Gibbs Free Energy 0.247718 Eh
Sum of electronic and zero-point Energies -1007.304701 Eh
Sum of electronic and thermal Energies -1007.284349 Eh
Sum of electronic and thermal Enthalpies -1007.283405 Eh
Sum of electronic and thermal Free Energies -1007.355275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8963 -2.0621 -0.3950 2.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0880 -128.0351 -134.6072 -12.6832 -0.2481 2.1477

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