GENERAL INFO

Title: 000046618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -883.264898099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1872 -2.8179 -0.9090 10.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.5789 -98.7625 -110.9665 16.4412 5.9258 7.5123

JOB |

Energies

Energy Value Units
SCF Done: -883.264787528 Eh
Zero-point correction 0.389647 Eh
Thermal correction to Energy 0.410119 Eh
Thermal correction to Enthalpy 0.411063 Eh
Thermal correction to Gibbs Free Energy 0.339685 Eh
Sum of electronic and zero-point Energies -882.875140 Eh
Sum of electronic and thermal Energies -882.854669 Eh
Sum of electronic and thermal Enthalpies -882.853724 Eh
Sum of electronic and thermal Free Energies -882.925103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1082 -1.9128 0.1623 10.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6220 -96.5652 -114.5114 14.2538 -2.6830 -0.6122

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