GENERAL INFO

Title: 000165581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -634.097334818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6456 2.8144 -0.2502 14.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.1578 -65.5335 -80.0920 -8.8213 3.1766 -1.7004

JOB |

Energies

Energy Value Units
SCF Done: -634.097295541 Eh
Zero-point correction 0.275150 Eh
Thermal correction to Energy 0.290461 Eh
Thermal correction to Enthalpy 0.291405 Eh
Thermal correction to Gibbs Free Energy 0.231773 Eh
Sum of electronic and zero-point Energies -633.822145 Eh
Sum of electronic and thermal Energies -633.806835 Eh
Sum of electronic and thermal Enthalpies -633.805890 Eh
Sum of electronic and thermal Free Energies -633.865523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7623 2.8832 0.3900 14.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.9030 -65.8586 -80.1433 -9.4326 3.3293 -0.1444

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