GENERAL INFO

Title: 000230594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO3
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: -863.530531123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3261 -3.8885 3.2408 5.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2870 -113.8683 -114.1430 2.3625 -0.0075 6.3147

JOB |

Energies

Energy Value Units
SCF Done: -863.530524076 Eh
Zero-point correction 0.334057 Eh
Thermal correction to Energy 0.354409 Eh
Thermal correction to Enthalpy 0.355353 Eh
Thermal correction to Gibbs Free Energy 0.279585 Eh
Sum of electronic and zero-point Energies -863.196467 Eh
Sum of electronic and thermal Energies -863.176115 Eh
Sum of electronic and thermal Enthalpies -863.175171 Eh
Sum of electronic and thermal Free Energies -863.250939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4243 3.6219 3.4977 5.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0004 -112.8447 -115.2644 3.3090 1.1399 -6.3294

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