GENERAL INFO

Title: 000268506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO2
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: -708.700755552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4554 1.1162 0.8617 2.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4079 -90.0008 -101.4317 5.1998 -7.8536 1.0012

JOB |

Energies

Energy Value Units
SCF Done: -708.700806633 Eh
Zero-point correction 0.252418 Eh
Thermal correction to Energy 0.267322 Eh
Thermal correction to Enthalpy 0.268267 Eh
Thermal correction to Gibbs Free Energy 0.210520 Eh
Sum of electronic and zero-point Energies -708.448389 Eh
Sum of electronic and thermal Energies -708.433484 Eh
Sum of electronic and thermal Enthalpies -708.432540 Eh
Sum of electronic and thermal Free Energies -708.490287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4404 1.1593 0.8472 2.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2052 -89.9984 -100.9452 5.6964 -7.9908 0.9657

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