GENERAL INFO

Title: 000062518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 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: -713.198458689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2821 -1.9440 0.3886 2.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9001 -99.4863 -103.3721 5.5971 -0.0625 -0.9861

JOB |

Energies

Energy Value Units
SCF Done: -713.198467903 Eh
Zero-point correction 0.327513 Eh
Thermal correction to Energy 0.343384 Eh
Thermal correction to Enthalpy 0.344328 Eh
Thermal correction to Gibbs Free Energy 0.286271 Eh
Sum of electronic and zero-point Energies -712.870955 Eh
Sum of electronic and thermal Energies -712.855084 Eh
Sum of electronic and thermal Enthalpies -712.854140 Eh
Sum of electronic and thermal Free Energies -712.912197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2276 -1.9442 -0.4226 2.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1577 -99.1439 -103.3201 -5.8040 -0.2272 1.1555

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