GENERAL INFO

Title: 000036459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23795
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: -746.928945815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4704 5.7886 0.0372 6.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9268 -93.6216 -99.6692 -13.9058 4.4955 -1.3626

JOB |

Energies

Energy Value Units
SCF Done: -746.928947623 Eh
Zero-point correction 0.270048 Eh
Thermal correction to Energy 0.287332 Eh
Thermal correction to Enthalpy 0.288276 Eh
Thermal correction to Gibbs Free Energy 0.223306 Eh
Sum of electronic and zero-point Energies -746.658900 Eh
Sum of electronic and thermal Energies -746.641616 Eh
Sum of electronic and thermal Enthalpies -746.640672 Eh
Sum of electronic and thermal Free Energies -746.705642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4742 -5.7341 0.7804 6.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0048 -93.8148 -99.9642 -15.3479 -2.6813 0.8393

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