GENERAL INFO

Title: 000084912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54583
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: -746.860040358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7600 -0.2977 0.2814 7.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2550 -94.0644 -96.4621 6.5188 3.5099 0.2981

JOB |

Energies

Energy Value Units
SCF Done: -746.860009258 Eh
Zero-point correction 0.271113 Eh
Thermal correction to Energy 0.287840 Eh
Thermal correction to Enthalpy 0.288784 Eh
Thermal correction to Gibbs Free Energy 0.224198 Eh
Sum of electronic and zero-point Energies -746.588896 Eh
Sum of electronic and thermal Energies -746.572169 Eh
Sum of electronic and thermal Enthalpies -746.571225 Eh
Sum of electronic and thermal Free Energies -746.635811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7687 -0.1923 -0.0155 7.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2698 -94.1224 -96.3715 -7.2245 0.0481 -0.0197

Report data Creative Commons License
This HTML file Creative Commons License