GENERAL INFO

Title: 000099794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63223
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: -714.373638221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0789 -0.4554 0.9367 1.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1817 -102.1154 -100.0655 0.5259 -0.8208 -1.0019

JOB |

Energies

Energy Value Units
SCF Done: -714.373575744 Eh
Zero-point correction 0.349180 Eh
Thermal correction to Energy 0.365587 Eh
Thermal correction to Enthalpy 0.366532 Eh
Thermal correction to Gibbs Free Energy 0.303425 Eh
Sum of electronic and zero-point Energies -714.024395 Eh
Sum of electronic and thermal Energies -714.007988 Eh
Sum of electronic and thermal Enthalpies -714.007044 Eh
Sum of electronic and thermal Free Energies -714.070151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0761 -0.7209 -0.7524 1.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1669 -101.2745 -100.9229 -0.7054 -0.5048 1.4030

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