GENERAL INFO

Title: 000087934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 O 2
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: -689.051875262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4857 -0.2529 -0.1286 1.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3088 -94.5960 -87.5202 -8.1339 1.8656 3.7767

JOB |

Energies

Energy Value Units
SCF Done: -689.051862484 Eh
Zero-point correction 0.280512 Eh
Thermal correction to Energy 0.295529 Eh
Thermal correction to Enthalpy 0.296474 Eh
Thermal correction to Gibbs Free Energy 0.237706 Eh
Sum of electronic and zero-point Energies -688.771351 Eh
Sum of electronic and thermal Energies -688.756333 Eh
Sum of electronic and thermal Enthalpies -688.755389 Eh
Sum of electronic and thermal Free Energies -688.814157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4789 -0.2527 0.1927 1.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4684 -94.7367 -87.2784 8.3564 1.4104 -3.3411

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