GENERAL INFO

Title: 000012028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 1
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: -769.691366276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1465 -1.0080 -3.9207 4.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7693 -103.2512 -115.9343 -0.9374 -5.9679 3.8998

JOB |

Energies

Energy Value Units
SCF Done: -769.691299445 Eh
Zero-point correction 0.360611 Eh
Thermal correction to Energy 0.380892 Eh
Thermal correction to Enthalpy 0.381837 Eh
Thermal correction to Gibbs Free Energy 0.310642 Eh
Sum of electronic and zero-point Energies -769.330689 Eh
Sum of electronic and thermal Energies -769.310407 Eh
Sum of electronic and thermal Enthalpies -769.309463 Eh
Sum of electronic and thermal Free Energies -769.380657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1059 -1.6175 -3.7121 4.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6072 -102.3194 -116.9974 -1.6595 -4.8831 1.7251

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