GENERAL INFO

Title: 000181231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -713.223179262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2331 -4.0852 1.6726 4.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1835 -111.3904 -99.9416 8.7203 -5.0439 1.5336

JOB |

Energies

Energy Value Units
SCF Done: -713.223103913 Eh
Zero-point correction 0.326210 Eh
Thermal correction to Energy 0.343467 Eh
Thermal correction to Enthalpy 0.344411 Eh
Thermal correction to Gibbs Free Energy 0.279570 Eh
Sum of electronic and zero-point Energies -712.896894 Eh
Sum of electronic and thermal Energies -712.879637 Eh
Sum of electronic and thermal Enthalpies -712.878693 Eh
Sum of electronic and thermal Free Energies -712.943534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1868 -4.3010 1.0036 4.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9476 -109.5096 -102.5644 -9.9485 1.1728 5.3450

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