GENERAL INFO

Title: 000055488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37063
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: -782.534140355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0907 -3.9634 0.0756 7.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1694 -96.4464 -98.7926 -13.6383 0.0600 -0.0737

JOB |

Energies

Energy Value Units
SCF Done: -782.534146578 Eh
Zero-point correction 0.234604 Eh
Thermal correction to Energy 0.249125 Eh
Thermal correction to Enthalpy 0.250070 Eh
Thermal correction to Gibbs Free Energy 0.192896 Eh
Sum of electronic and zero-point Energies -782.299542 Eh
Sum of electronic and thermal Energies -782.285021 Eh
Sum of electronic and thermal Enthalpies -782.284077 Eh
Sum of electronic and thermal Free Energies -782.341251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9633 4.1529 0.0713 7.2672

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3048 -97.0279 -98.7923 -13.7760 -0.0468 0.0859

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