GENERAL INFO

Title: 000121134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -1008.67345375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9655 2.1534 -3.3998 5.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1491 -140.0772 -115.8298 -2.5180 -6.0350 -5.7066

JOB |

Energies

Energy Value Units
SCF Done: -1008.67342457 Eh
Zero-point correction 0.322173 Eh
Thermal correction to Energy 0.341256 Eh
Thermal correction to Enthalpy 0.342201 Eh
Thermal correction to Gibbs Free Energy 0.271153 Eh
Sum of electronic and zero-point Energies -1008.351251 Eh
Sum of electronic and thermal Energies -1008.332168 Eh
Sum of electronic and thermal Enthalpies -1008.331224 Eh
Sum of electronic and thermal Free Energies -1008.402271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9463 2.1886 -3.3994 5.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8923 -140.3766 -115.8380 -3.3925 -5.8189 -5.4737

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