GENERAL INFO

Title: 000185121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111478
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: -745.711007008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7492 2.2093 0.4754 2.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3173 -101.2293 -91.1196 11.8208 4.2873 -9.9277

JOB |

Energies

Energy Value Units
SCF Done: -745.710999826 Eh
Zero-point correction 0.248086 Eh
Thermal correction to Energy 0.264800 Eh
Thermal correction to Enthalpy 0.265744 Eh
Thermal correction to Gibbs Free Energy 0.201467 Eh
Sum of electronic and zero-point Energies -745.462914 Eh
Sum of electronic and thermal Energies -745.446200 Eh
Sum of electronic and thermal Enthalpies -745.445256 Eh
Sum of electronic and thermal Free Energies -745.509533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9038 2.1990 0.1231 2.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1821 -101.5257 -88.2523 12.9812 2.5030 -6.6788

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