GENERAL INFO

Title: 000039518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26216
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: -745.723563691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5872 1.7022 -0.9255 2.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5953 -72.8448 -99.2388 3.6764 -1.4397 3.3689

JOB |

Energies

Energy Value Units
SCF Done: -745.723573714 Eh
Zero-point correction 0.248244 Eh
Thermal correction to Energy 0.265309 Eh
Thermal correction to Enthalpy 0.266253 Eh
Thermal correction to Gibbs Free Energy 0.204552 Eh
Sum of electronic and zero-point Energies -745.475330 Eh
Sum of electronic and thermal Energies -745.458265 Eh
Sum of electronic and thermal Enthalpies -745.457321 Eh
Sum of electronic and thermal Free Energies -745.519022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3268 1.7342 0.9918 2.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5225 -71.7757 -98.6357 -2.4644 -2.7214 -1.7041

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