GENERAL INFO

Title: 000275106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO3
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: -782.578419106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3868 -0.7843 1.2227 2.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4107 -104.8447 -99.3095 0.0676 -0.5632 2.4929

JOB |

Energies

Energy Value Units
SCF Done: -782.578410332 Eh
Zero-point correction 0.232526 Eh
Thermal correction to Energy 0.248639 Eh
Thermal correction to Enthalpy 0.249583 Eh
Thermal correction to Gibbs Free Energy 0.188997 Eh
Sum of electronic and zero-point Energies -782.345884 Eh
Sum of electronic and thermal Energies -782.329772 Eh
Sum of electronic and thermal Enthalpies -782.328827 Eh
Sum of electronic and thermal Free Energies -782.389413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3911 -0.7489 1.2399 2.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9618 -104.8769 -99.5180 -0.7606 -0.4052 2.6428

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