GENERAL INFO

Title: 000221463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO
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: -713.207117542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0296 3.8075 1.0905 3.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6845 -101.9985 -107.7348 6.3258 1.4154 0.8184

JOB |

Energies

Energy Value Units
SCF Done: -713.207117431 Eh
Zero-point correction 0.324943 Eh
Thermal correction to Energy 0.343280 Eh
Thermal correction to Enthalpy 0.344224 Eh
Thermal correction to Gibbs Free Energy 0.276213 Eh
Sum of electronic and zero-point Energies -712.882174 Eh
Sum of electronic and thermal Energies -712.863838 Eh
Sum of electronic and thermal Enthalpies -712.862893 Eh
Sum of electronic and thermal Free Energies -712.930904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0178 3.7888 1.1546 3.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7589 -102.3314 -107.8449 5.6344 0.7949 0.5904

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