GENERAL INFO

Title: 000049148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29907
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: -763.016338562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1152 -1.5186 0.4787 1.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3161 -95.0884 -102.3948 -9.1500 0.2690 -2.3289

JOB |

Energies

Energy Value Units
SCF Done: -763.016365662 Eh
Zero-point correction 0.259588 Eh
Thermal correction to Energy 0.276445 Eh
Thermal correction to Enthalpy 0.277389 Eh
Thermal correction to Gibbs Free Energy 0.215376 Eh
Sum of electronic and zero-point Energies -762.756777 Eh
Sum of electronic and thermal Energies -762.739921 Eh
Sum of electronic and thermal Enthalpies -762.738977 Eh
Sum of electronic and thermal Free Energies -762.800989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4240 1.4881 -0.3909 1.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4254 -98.8534 -102.6561 9.0607 -0.2617 -2.0344

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