GENERAL INFO

Title: 000118466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93069
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: -782.869099283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3117 2.8406 0.5585 3.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5355 -83.7253 -98.9282 -1.0857 -0.3457 4.2674

JOB |

Energies

Energy Value Units
SCF Done: -782.869060109 Eh
Zero-point correction 0.246256 Eh
Thermal correction to Energy 0.263784 Eh
Thermal correction to Enthalpy 0.264728 Eh
Thermal correction to Gibbs Free Energy 0.198695 Eh
Sum of electronic and zero-point Energies -782.622804 Eh
Sum of electronic and thermal Energies -782.605276 Eh
Sum of electronic and thermal Enthalpies -782.604332 Eh
Sum of electronic and thermal Free Energies -782.670365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4803 2.6438 -0.9612 3.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6729 -85.4703 -97.4110 0.4567 -0.5089 -6.1748

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