GENERAL INFO

Title: 000048754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30119
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: -764.225779942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4740 1.1262 0.0444 1.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0989 -104.9353 -95.7260 2.7104 4.2141 3.2336

JOB |

Energies

Energy Value Units
SCF Done: -764.225794551 Eh
Zero-point correction 0.282327 Eh
Thermal correction to Energy 0.298943 Eh
Thermal correction to Enthalpy 0.299887 Eh
Thermal correction to Gibbs Free Energy 0.238810 Eh
Sum of electronic and zero-point Energies -763.943467 Eh
Sum of electronic and thermal Energies -763.926851 Eh
Sum of electronic and thermal Enthalpies -763.925907 Eh
Sum of electronic and thermal Free Energies -763.986984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5477 0.8317 0.7098 1.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0833 -97.0420 -101.7422 -3.4080 0.8756 -6.2496

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