GENERAL INFO

Title: 000277205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O3
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: -763.034611009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0742 1.7167 -0.3683 3.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5781 -100.7076 -95.5360 -0.5579 2.0131 -2.3157

JOB |

Energies

Energy Value Units
SCF Done: -763.034640127 Eh
Zero-point correction 0.260659 Eh
Thermal correction to Energy 0.277426 Eh
Thermal correction to Enthalpy 0.278370 Eh
Thermal correction to Gibbs Free Energy 0.214181 Eh
Sum of electronic and zero-point Energies -762.773982 Eh
Sum of electronic and thermal Energies -762.757214 Eh
Sum of electronic and thermal Enthalpies -762.756270 Eh
Sum of electronic and thermal Free Energies -762.820459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0870 1.6746 0.4463 3.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4824 -100.8820 -95.3420 0.6702 2.0722 2.1110

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