GENERAL INFO

Title: 000049311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -803.486239916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1386 1.8200 0.0670 1.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5634 -102.7435 -111.4697 7.7746 0.2888 0.3710

JOB |

Energies

Energy Value Units
SCF Done: -803.486182496 Eh
Zero-point correction 0.310531 Eh
Thermal correction to Energy 0.329421 Eh
Thermal correction to Enthalpy 0.330365 Eh
Thermal correction to Gibbs Free Energy 0.262272 Eh
Sum of electronic and zero-point Energies -803.175652 Eh
Sum of electronic and thermal Energies -803.156762 Eh
Sum of electronic and thermal Enthalpies -803.155818 Eh
Sum of electronic and thermal Free Energies -803.223910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2182 1.8138 0.0091 1.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8337 -103.5975 -111.4846 8.1589 0.0474 0.0887

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