GENERAL INFO

Title: 000032920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -860.067175057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3746 4.2415 -1.9841 7.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4783 -96.0519 -109.9762 4.3426 3.1830 2.1089

JOB |

Energies

Energy Value Units
SCF Done: -860.067179580 Eh
Zero-point correction 0.278490 Eh
Thermal correction to Energy 0.298196 Eh
Thermal correction to Enthalpy 0.299140 Eh
Thermal correction to Gibbs Free Energy 0.228581 Eh
Sum of electronic and zero-point Energies -859.788690 Eh
Sum of electronic and thermal Energies -859.768984 Eh
Sum of electronic and thermal Enthalpies -859.768039 Eh
Sum of electronic and thermal Free Energies -859.838599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4018 -4.3201 1.7071 7.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3985 -96.4998 -110.8837 -5.0292 -2.2329 2.7100

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