GENERAL INFO

Title: 000289998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO3
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: -820.671066199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5722 2.0306 -0.3029 3.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8740 -115.0746 -98.7088 -32.4881 -5.4249 -5.6681

JOB |

Energies

Energy Value Units
SCF Done: -820.671089316 Eh
Zero-point correction 0.242002 Eh
Thermal correction to Energy 0.256629 Eh
Thermal correction to Enthalpy 0.257573 Eh
Thermal correction to Gibbs Free Energy 0.198930 Eh
Sum of electronic and zero-point Energies -820.429087 Eh
Sum of electronic and thermal Energies -820.414461 Eh
Sum of electronic and thermal Enthalpies -820.413516 Eh
Sum of electronic and thermal Free Energies -820.472160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4740 1.9580 0.9377 3.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9713 -117.8095 -97.4326 32.7301 3.0529 -0.9557

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