GENERAL INFO

Title: 000056195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36645
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: -764.127940873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -4.4123 0.0026 4.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2948 -114.5641 -88.0240 0.0183 7.3853 0.0184

JOB |

Energies

Energy Value Units
SCF Done: -764.127941414 Eh
Zero-point correction 0.279206 Eh
Thermal correction to Energy 0.297786 Eh
Thermal correction to Enthalpy 0.298730 Eh
Thermal correction to Gibbs Free Energy 0.228840 Eh
Sum of electronic and zero-point Energies -763.848735 Eh
Sum of electronic and thermal Energies -763.830156 Eh
Sum of electronic and thermal Enthalpies -763.829212 Eh
Sum of electronic and thermal Free Energies -763.899101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -4.4123 0.0003 4.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3215 -114.3044 -87.9972 -0.0011 7.4047 0.0032

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