GENERAL INFO

Title: 000182772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 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: -785.018530677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7082 3.4358 2.6254 4.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6983 -87.8975 -104.8979 1.1476 7.8957 -2.9421

JOB |

Energies

Energy Value Units
SCF Done: -785.018529540 Eh
Zero-point correction 0.276967 Eh
Thermal correction to Energy 0.294972 Eh
Thermal correction to Enthalpy 0.295916 Eh
Thermal correction to Gibbs Free Energy 0.229780 Eh
Sum of electronic and zero-point Energies -784.741563 Eh
Sum of electronic and thermal Energies -784.723557 Eh
Sum of electronic and thermal Enthalpies -784.722613 Eh
Sum of electronic and thermal Free Energies -784.788750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6397 -3.7881 2.1078 4.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9792 -89.4571 -103.8850 1.6778 -7.4749 5.4887

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