GENERAL INFO

Title: 000121703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -745.697198814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7869 -2.6375 -0.5678 3.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2708 -97.8350 -96.0648 -0.3438 2.7198 1.7361

JOB |

Energies

Energy Value Units
SCF Done: -745.697205894 Eh
Zero-point correction 0.248351 Eh
Thermal correction to Energy 0.263413 Eh
Thermal correction to Enthalpy 0.264357 Eh
Thermal correction to Gibbs Free Energy 0.204160 Eh
Sum of electronic and zero-point Energies -745.448855 Eh
Sum of electronic and thermal Energies -745.433793 Eh
Sum of electronic and thermal Enthalpies -745.432849 Eh
Sum of electronic and thermal Free Energies -745.493046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7734 -2.6519 0.5426 3.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6587 -98.0472 -96.2533 0.5564 2.3334 -1.7252

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