GENERAL INFO

Title: 000191265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 4
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: -782.871945252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2578 -0.4407 0.7022 1.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0861 -107.2642 -97.8168 4.1346 11.2011 1.7410

JOB |

Energies

Energy Value Units
SCF Done: -782.871946092 Eh
Zero-point correction 0.246453 Eh
Thermal correction to Energy 0.263871 Eh
Thermal correction to Enthalpy 0.264815 Eh
Thermal correction to Gibbs Free Energy 0.196391 Eh
Sum of electronic and zero-point Energies -782.625493 Eh
Sum of electronic and thermal Energies -782.608075 Eh
Sum of electronic and thermal Enthalpies -782.607131 Eh
Sum of electronic and thermal Free Energies -782.675555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2555 -0.4059 -0.7270 1.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5374 -107.2050 -98.1290 -4.3335 10.7835 -1.9932

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