GENERAL INFO

Title: 000221418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO2
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: -789.550512499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5737 0.1522 4.8352 4.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6696 -100.4304 -115.7116 3.3969 0.7969 -8.1990

JOB |

Energies

Energy Value Units
SCF Done: -789.550561213 Eh
Zero-point correction 0.350590 Eh
Thermal correction to Energy 0.371085 Eh
Thermal correction to Enthalpy 0.372029 Eh
Thermal correction to Gibbs Free Energy 0.299151 Eh
Sum of electronic and zero-point Energies -789.199971 Eh
Sum of electronic and thermal Energies -789.179476 Eh
Sum of electronic and thermal Enthalpies -789.178532 Eh
Sum of electronic and thermal Free Energies -789.251410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8159 0.5760 4.7683 4.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7582 -98.8915 -119.1211 3.4956 -0.7676 5.2460

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