GENERAL INFO

Title: 000273898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NO2
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: -790.705792343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3065 -1.6667 0.7827 1.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2762 -103.7084 -112.7732 -4.6285 1.6995 3.1886

JOB |

Energies

Energy Value Units
SCF Done: -790.705789160 Eh
Zero-point correction 0.381399 Eh
Thermal correction to Energy 0.397646 Eh
Thermal correction to Enthalpy 0.398590 Eh
Thermal correction to Gibbs Free Energy 0.337664 Eh
Sum of electronic and zero-point Energies -790.324390 Eh
Sum of electronic and thermal Energies -790.308143 Eh
Sum of electronic and thermal Enthalpies -790.307199 Eh
Sum of electronic and thermal Free Energies -790.368125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3183 1.6907 0.7245 1.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1813 -104.0943 -112.4554 -4.7581 -1.6413 -3.4412

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