GENERAL INFO

Title: 000025131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17711
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: -746.915111983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0787 -1.7856 1.4367 2.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4605 -99.4405 -101.2685 6.0301 -2.2520 8.7482

JOB |

Energies

Energy Value Units
SCF Done: -746.915180421 Eh
Zero-point correction 0.269720 Eh
Thermal correction to Energy 0.287158 Eh
Thermal correction to Enthalpy 0.288102 Eh
Thermal correction to Gibbs Free Energy 0.222984 Eh
Sum of electronic and zero-point Energies -746.645460 Eh
Sum of electronic and thermal Energies -746.628022 Eh
Sum of electronic and thermal Enthalpies -746.627078 Eh
Sum of electronic and thermal Free Energies -746.692196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1357 -2.2764 -0.2427 2.2933

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5324 -107.7162 -92.7763 -8.6406 0.2026 -2.9869

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