GENERAL INFO

Title: 000002004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495
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: -860.173966934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0017 1.5900 -5.1147 5.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0944 -104.3012 -102.6681 13.0400 -2.9830 3.8302

JOB |

Energies

Energy Value Units
SCF Done: -860.173880019 Eh
Zero-point correction 0.280255 Eh
Thermal correction to Energy 0.299528 Eh
Thermal correction to Enthalpy 0.300472 Eh
Thermal correction to Gibbs Free Energy 0.228413 Eh
Sum of electronic and zero-point Energies -859.893625 Eh
Sum of electronic and thermal Energies -859.874352 Eh
Sum of electronic and thermal Enthalpies -859.873408 Eh
Sum of electronic and thermal Free Energies -859.945467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3040 1.4883 5.0767 5.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3654 -101.2513 -103.1716 -11.6694 -2.9559 -3.5445

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