GENERAL INFO

Title: 000108475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -783.829671576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4578 -0.7103 -2.4408 6.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3619 -93.0233 -96.2094 4.9596 15.4942 -3.4438

JOB |

Energies

Energy Value Units
SCF Done: -783.829572019 Eh
Zero-point correction 0.257453 Eh
Thermal correction to Energy 0.272380 Eh
Thermal correction to Enthalpy 0.273324 Eh
Thermal correction to Gibbs Free Energy 0.211713 Eh
Sum of electronic and zero-point Energies -783.572119 Eh
Sum of electronic and thermal Energies -783.557192 Eh
Sum of electronic and thermal Enthalpies -783.556248 Eh
Sum of electronic and thermal Free Energies -783.617859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4068 -0.4915 2.6027 6.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8321 -92.2858 -97.6223 -3.6107 16.3094 3.3096

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