GENERAL INFO

Title: 000221465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO
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: -714.411067953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9795 0.2286 1.0157 4.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8018 -95.5568 -99.6463 -2.8194 -0.2729 0.3616

JOB |

Energies

Energy Value Units
SCF Done: -714.411019547 Eh
Zero-point correction 0.346847 Eh
Thermal correction to Energy 0.365818 Eh
Thermal correction to Enthalpy 0.366762 Eh
Thermal correction to Gibbs Free Energy 0.297020 Eh
Sum of electronic and zero-point Energies -714.064173 Eh
Sum of electronic and thermal Energies -714.045202 Eh
Sum of electronic and thermal Enthalpies -714.044257 Eh
Sum of electronic and thermal Free Energies -714.114000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0274 -2.5628 1.0891 4.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7233 -107.6610 -99.4280 -10.6863 -0.5703 0.1366

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