GENERAL INFO

Title: 000168824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103011
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: -713.189035601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1464 -1.3304 0.4532 2.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4402 -94.2330 -105.4431 -0.5920 0.7544 4.3846

JOB |

Energies

Energy Value Units
SCF Done: -713.189077739 Eh
Zero-point correction 0.329552 Eh
Thermal correction to Energy 0.344731 Eh
Thermal correction to Enthalpy 0.345675 Eh
Thermal correction to Gibbs Free Energy 0.288267 Eh
Sum of electronic and zero-point Energies -712.859526 Eh
Sum of electronic and thermal Energies -712.844346 Eh
Sum of electronic and thermal Enthalpies -712.843402 Eh
Sum of electronic and thermal Free Energies -712.900811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1381 -1.1971 0.7622 2.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9641 -92.9324 -106.8617 -0.0190 0.7730 1.2642

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