GENERAL INFO

Title: 000278372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO2
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: -712.198234545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8115 3.9901 -0.3048 5.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1246 -103.6537 -98.6775 -8.8312 0.5979 0.7009

JOB |

Energies

Energy Value Units
SCF Done: -712.198203900 Eh
Zero-point correction 0.312926 Eh
Thermal correction to Energy 0.332875 Eh
Thermal correction to Enthalpy 0.333820 Eh
Thermal correction to Gibbs Free Energy 0.262634 Eh
Sum of electronic and zero-point Energies -711.885278 Eh
Sum of electronic and thermal Energies -711.865328 Eh
Sum of electronic and thermal Enthalpies -711.864384 Eh
Sum of electronic and thermal Free Energies -711.935570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1025 5.3371 -0.9190 5.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7471 -109.7346 -98.9992 -2.3501 0.7085 2.1268

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