GENERAL INFO

Title: 000002164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/392
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: -764.237640820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4466 1.1377 -0.6811 1.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9385 -99.3174 -103.7059 5.9476 -3.2312 -4.3725

JOB |

Energies

Energy Value Units
SCF Done: -764.237564058 Eh
Zero-point correction 0.282529 Eh
Thermal correction to Energy 0.300047 Eh
Thermal correction to Enthalpy 0.300991 Eh
Thermal correction to Gibbs Free Energy 0.235634 Eh
Sum of electronic and zero-point Energies -763.955035 Eh
Sum of electronic and thermal Energies -763.937517 Eh
Sum of electronic and thermal Enthalpies -763.936573 Eh
Sum of electronic and thermal Free Energies -764.001930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4314 1.2480 0.4629 1.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8782 -97.9837 -105.2396 -6.6552 -2.0208 3.1118

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