GENERAL INFO

Title: 000284094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO3
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: -744.578229438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2446 1.7933 1.4986 2.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9191 -104.4435 -89.9142 6.4931 -3.0553 3.2470

JOB |

Energies

Energy Value Units
SCF Done: -744.578239358 Eh
Zero-point correction 0.228763 Eh
Thermal correction to Energy 0.243410 Eh
Thermal correction to Enthalpy 0.244354 Eh
Thermal correction to Gibbs Free Energy 0.185160 Eh
Sum of electronic and zero-point Energies -744.349477 Eh
Sum of electronic and thermal Energies -744.334829 Eh
Sum of electronic and thermal Enthalpies -744.333885 Eh
Sum of electronic and thermal Free Energies -744.393079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1960 -1.7927 1.5063 2.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7330 -104.8113 -89.8955 5.9047 3.1499 -3.1202

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