GENERAL INFO

Title: 000012880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -801.026806193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4467 0.6001 0.4212 0.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7402 -101.5859 -99.3275 -2.7076 -0.2986 3.3373

JOB |

Energies

Energy Value Units
SCF Done: -801.026824802 Eh
Zero-point correction 0.262987 Eh
Thermal correction to Energy 0.281318 Eh
Thermal correction to Enthalpy 0.282262 Eh
Thermal correction to Gibbs Free Energy 0.215349 Eh
Sum of electronic and zero-point Energies -800.763838 Eh
Sum of electronic and thermal Energies -800.745507 Eh
Sum of electronic and thermal Enthalpies -800.744562 Eh
Sum of electronic and thermal Free Energies -800.811476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2365 0.1931 -0.8022 0.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0012 -103.9098 -98.8109 1.6879 -4.2665 0.9323

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