GENERAL INFO

Title: 000277206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O3
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: -764.237680288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5348 -0.1479 0.3121 1.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7052 -100.2159 -104.7532 -5.9002 -3.1381 2.6577

JOB |

Energies

Energy Value Units
SCF Done: -764.237695235 Eh
Zero-point correction 0.283272 Eh
Thermal correction to Energy 0.300737 Eh
Thermal correction to Enthalpy 0.301682 Eh
Thermal correction to Gibbs Free Energy 0.236902 Eh
Sum of electronic and zero-point Energies -763.954423 Eh
Sum of electronic and thermal Energies -763.936958 Eh
Sum of electronic and thermal Enthalpies -763.936014 Eh
Sum of electronic and thermal Free Energies -764.000793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5294 0.2510 0.2706 1.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8451 -100.9287 -105.1685 -6.1061 2.8257 -2.0403

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