GENERAL INFO

Title: 000006317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 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: -762.890164845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3764 1.6240 2.4539 8.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9258 -92.1474 -99.2049 5.6663 -8.3395 4.6280

JOB |

Energies

Energy Value Units
SCF Done: -762.890138734 Eh
Zero-point correction 0.259372 Eh
Thermal correction to Energy 0.275621 Eh
Thermal correction to Enthalpy 0.276565 Eh
Thermal correction to Gibbs Free Energy 0.213290 Eh
Sum of electronic and zero-point Energies -762.630767 Eh
Sum of electronic and thermal Energies -762.614518 Eh
Sum of electronic and thermal Enthalpies -762.613574 Eh
Sum of electronic and thermal Free Energies -762.676848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4127 -2.4754 -1.3885 8.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5817 -89.5657 -101.4216 -0.4202 9.3784 -0.8459

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