GENERAL INFO

Title: 000131255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75293
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: -782.590542428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3867 4.1968 -0.1575 4.8306

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2446 -102.0820 -100.6277 -15.4836 1.4314 -0.7003

JOB |

Energies

Energy Value Units
SCF Done: -782.590482717 Eh
Zero-point correction 0.236751 Eh
Thermal correction to Energy 0.250653 Eh
Thermal correction to Enthalpy 0.251597 Eh
Thermal correction to Gibbs Free Energy 0.195166 Eh
Sum of electronic and zero-point Energies -782.353732 Eh
Sum of electronic and thermal Energies -782.339830 Eh
Sum of electronic and thermal Enthalpies -782.338886 Eh
Sum of electronic and thermal Free Energies -782.395317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4200 -4.1781 0.1274 4.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2305 -101.7580 -100.7446 -16.2367 -0.2188 0.7568

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