GENERAL INFO

Title: 000195139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -822.061535643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9003 -0.5390 0.2726 1.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4611 -90.9882 -103.5545 -9.1398 7.2397 8.2971

JOB |

Energies

Energy Value Units
SCF Done: -822.061522996 Eh
Zero-point correction 0.273873 Eh
Thermal correction to Energy 0.292377 Eh
Thermal correction to Enthalpy 0.293321 Eh
Thermal correction to Gibbs Free Energy 0.227106 Eh
Sum of electronic and zero-point Energies -821.787650 Eh
Sum of electronic and thermal Energies -821.769146 Eh
Sum of electronic and thermal Enthalpies -821.768202 Eh
Sum of electronic and thermal Free Energies -821.834417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9182 0.4528 -0.3054 1.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6397 -88.1589 -105.4854 7.8091 -9.1845 4.9307

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