GENERAL INFO

Title: 000022158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 O 3
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: -839.034457424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1540 1.8749 -3.0572 4.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8195 -103.4688 -109.1836 2.1824 10.1222 -2.5409

JOB |

Energies

Energy Value Units
SCF Done: -839.034419753 Eh
Zero-point correction 0.266099 Eh
Thermal correction to Energy 0.284783 Eh
Thermal correction to Enthalpy 0.285727 Eh
Thermal correction to Gibbs Free Energy 0.215869 Eh
Sum of electronic and zero-point Energies -838.768321 Eh
Sum of electronic and thermal Energies -838.749636 Eh
Sum of electronic and thermal Enthalpies -838.748692 Eh
Sum of electronic and thermal Free Energies -838.818551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1590 1.8950 -3.0411 4.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1503 -103.2998 -109.6547 0.1714 7.9526 -3.0583

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