GENERAL INFO

Title: 000027009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18782
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: -745.726718062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4687 1.2032 -2.8815 3.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8389 -87.5977 -99.9026 -4.5202 7.0434 1.2154

JOB |

Energies

Energy Value Units
SCF Done: -745.726713799 Eh
Zero-point correction 0.246817 Eh
Thermal correction to Energy 0.264324 Eh
Thermal correction to Enthalpy 0.265268 Eh
Thermal correction to Gibbs Free Energy 0.198312 Eh
Sum of electronic and zero-point Energies -745.479897 Eh
Sum of electronic and thermal Energies -745.462390 Eh
Sum of electronic and thermal Enthalpies -745.461446 Eh
Sum of electronic and thermal Free Energies -745.528402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5427 1.1515 -2.8639 3.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4848 -88.0581 -99.9777 -3.3696 6.5350 1.7165

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