GENERAL INFO

Title: 000154544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -782.606495399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9593 0.7459 -1.3203 2.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7531 -110.9191 -93.4985 -11.5393 -10.5063 1.4921

JOB |

Energies

Energy Value Units
SCF Done: -782.606484820 Eh
Zero-point correction 0.230648 Eh
Thermal correction to Energy 0.246757 Eh
Thermal correction to Enthalpy 0.247701 Eh
Thermal correction to Gibbs Free Energy 0.183197 Eh
Sum of electronic and zero-point Energies -782.375837 Eh
Sum of electronic and thermal Energies -782.359728 Eh
Sum of electronic and thermal Enthalpies -782.358783 Eh
Sum of electronic and thermal Free Energies -782.423288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9550 0.7181 -1.3422 2.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3366 -111.1441 -93.8239 -12.5305 -10.2010 2.0395

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