GENERAL INFO

Title: 000025777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17393
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: -782.843139128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8768 -3.0143 1.3127 3.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5557 -87.8265 -100.9084 8.7113 3.7762 -0.1494

JOB |

Energies

Energy Value Units
SCF Done: -782.843133444 Eh
Zero-point correction 0.246023 Eh
Thermal correction to Energy 0.263301 Eh
Thermal correction to Enthalpy 0.264245 Eh
Thermal correction to Gibbs Free Energy 0.200439 Eh
Sum of electronic and zero-point Energies -782.597111 Eh
Sum of electronic and thermal Energies -782.579832 Eh
Sum of electronic and thermal Enthalpies -782.578888 Eh
Sum of electronic and thermal Free Energies -782.642695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8105 2.5514 -1.3375 3.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2483 -80.9939 -100.8050 -11.7212 -4.2295 2.0527

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