GENERAL INFO

Title: 000021783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -820.845130212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2087 3.2798 1.5276 4.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8418 -97.5299 -99.4284 -22.1497 -0.1523 -0.5075

JOB |

Energies

Energy Value Units
SCF Done: -820.845132540 Eh
Zero-point correction 0.251074 Eh
Thermal correction to Energy 0.269656 Eh
Thermal correction to Enthalpy 0.270600 Eh
Thermal correction to Gibbs Free Energy 0.203472 Eh
Sum of electronic and zero-point Energies -820.594059 Eh
Sum of electronic and thermal Energies -820.575477 Eh
Sum of electronic and thermal Enthalpies -820.574533 Eh
Sum of electronic and thermal Free Energies -820.641661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3011 3.3695 -1.0653 4.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2661 -97.4730 -99.6047 22.4274 1.2340 0.1373

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