GENERAL INFO

Title: 000193873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115742
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: -860.133742938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1563 0.7320 -0.3225 0.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8115 -92.3804 -113.8972 -3.8964 1.6062 0.4078

JOB |

Energies

Energy Value Units
SCF Done: -860.133759478 Eh
Zero-point correction 0.279475 Eh
Thermal correction to Energy 0.298543 Eh
Thermal correction to Enthalpy 0.299487 Eh
Thermal correction to Gibbs Free Energy 0.229601 Eh
Sum of electronic and zero-point Energies -859.854285 Eh
Sum of electronic and thermal Energies -859.835217 Eh
Sum of electronic and thermal Enthalpies -859.834273 Eh
Sum of electronic and thermal Free Energies -859.904159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2486 -0.7507 -0.1969 0.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7644 -94.1451 -113.0251 -3.7253 -1.1679 -3.9936

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