GENERAL INFO

Title: 000004058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -788.343252607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4822 0.8688 1.9624 2.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1830 -104.6362 -106.9396 2.9048 -3.2385 -4.4704

JOB |

Energies

Energy Value Units
SCF Done: -788.343232487 Eh
Zero-point correction 0.330687 Eh
Thermal correction to Energy 0.347687 Eh
Thermal correction to Enthalpy 0.348631 Eh
Thermal correction to Gibbs Free Energy 0.285863 Eh
Sum of electronic and zero-point Energies -788.012545 Eh
Sum of electronic and thermal Energies -787.995546 Eh
Sum of electronic and thermal Enthalpies -787.994602 Eh
Sum of electronic and thermal Free Energies -788.057370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3966 0.7263 -2.0380 2.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0756 -104.6249 -108.0508 -2.4890 -3.4092 3.4242

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