GENERAL INFO

Title: 000103845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -714.397268766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6955 -2.1028 -0.7452 3.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1364 -108.3463 -107.5006 1.7964 2.1376 -3.0445

JOB |

Energies

Energy Value Units
SCF Done: -714.397305434 Eh
Zero-point correction 0.347676 Eh
Thermal correction to Energy 0.365914 Eh
Thermal correction to Enthalpy 0.366858 Eh
Thermal correction to Gibbs Free Energy 0.301896 Eh
Sum of electronic and zero-point Energies -714.049629 Eh
Sum of electronic and thermal Energies -714.031392 Eh
Sum of electronic and thermal Enthalpies -714.030448 Eh
Sum of electronic and thermal Free Energies -714.095410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5030 -2.3165 0.7793 3.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1607 -107.9278 -107.4193 -2.8032 2.5118 2.7843

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