GENERAL INFO

Title: 000209004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -746.958452157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0756 2.5666 -0.1081 2.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3302 -96.8583 -94.6552 5.3753 -4.7148 -5.0825

JOB |

Energies

Energy Value Units
SCF Done: -746.958489346 Eh
Zero-point correction 0.272933 Eh
Thermal correction to Energy 0.289660 Eh
Thermal correction to Enthalpy 0.290604 Eh
Thermal correction to Gibbs Free Energy 0.225976 Eh
Sum of electronic and zero-point Energies -746.685557 Eh
Sum of electronic and thermal Energies -746.668829 Eh
Sum of electronic and thermal Enthalpies -746.667885 Eh
Sum of electronic and thermal Free Energies -746.732513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1657 -2.4885 -0.4475 2.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5702 -97.8523 -92.9290 4.2368 5.3291 4.7652

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