GENERAL INFO

Title: 000124872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90549
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: -745.751844564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0658 2.0189 2.8809 3.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9473 -88.2039 -98.0452 -11.2624 3.2512 -3.9318

JOB |

Energies

Energy Value Units
SCF Done: -745.751858263 Eh
Zero-point correction 0.248848 Eh
Thermal correction to Energy 0.265518 Eh
Thermal correction to Enthalpy 0.266462 Eh
Thermal correction to Gibbs Free Energy 0.201138 Eh
Sum of electronic and zero-point Energies -745.503010 Eh
Sum of electronic and thermal Energies -745.486340 Eh
Sum of electronic and thermal Enthalpies -745.485396 Eh
Sum of electronic and thermal Free Energies -745.550720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9525 0.9007 -3.4336 3.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8096 -89.7647 -100.5303 10.5205 -1.0878 -0.3521

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