GENERAL INFO

Title: 000015459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12416
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: -745.757150135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7685 -5.2858 -3.5506 6.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0410 -88.9449 -99.7836 20.8154 19.1308 -5.2485

JOB |

Energies

Energy Value Units
SCF Done: -745.757132511 Eh
Zero-point correction 0.249607 Eh
Thermal correction to Energy 0.264850 Eh
Thermal correction to Enthalpy 0.265794 Eh
Thermal correction to Gibbs Free Energy 0.204109 Eh
Sum of electronic and zero-point Energies -745.507526 Eh
Sum of electronic and thermal Energies -745.492283 Eh
Sum of electronic and thermal Enthalpies -745.491338 Eh
Sum of electronic and thermal Free Energies -745.553024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7279 4.6936 -4.3195 6.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2636 -88.9417 -99.5439 16.8765 -21.2332 3.2864

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