GENERAL INFO

Title: 000055330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -764.234550227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6740 1.3337 0.8783 1.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9848 -105.1933 -93.0192 -0.3097 -1.1725 2.8344

JOB |

Energies

Energy Value Units
SCF Done: -764.234490789 Eh
Zero-point correction 0.282193 Eh
Thermal correction to Energy 0.299750 Eh
Thermal correction to Enthalpy 0.300695 Eh
Thermal correction to Gibbs Free Energy 0.237084 Eh
Sum of electronic and zero-point Energies -763.952298 Eh
Sum of electronic and thermal Energies -763.934740 Eh
Sum of electronic and thermal Enthalpies -763.933796 Eh
Sum of electronic and thermal Free Energies -763.997407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5810 -1.4546 -0.7423 1.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7749 -104.5482 -94.1392 0.7123 1.7304 4.1452

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