GENERAL INFO

Title: 000227884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO
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: -635.932478760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2417 -3.7294 -0.7900 4.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2812 -91.5063 -94.6949 10.0972 0.6400 -2.4932

JOB |

Energies

Energy Value Units
SCF Done: -635.932461140 Eh
Zero-point correction 0.290641 Eh
Thermal correction to Energy 0.307183 Eh
Thermal correction to Enthalpy 0.308127 Eh
Thermal correction to Gibbs Free Energy 0.245155 Eh
Sum of electronic and zero-point Energies -635.641820 Eh
Sum of electronic and thermal Energies -635.625278 Eh
Sum of electronic and thermal Enthalpies -635.624334 Eh
Sum of electronic and thermal Free Energies -635.687306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2485 -3.6201 1.1879 4.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2096 -91.4855 -95.3051 -9.9234 1.7308 2.3473

Report data Creative Commons License
This HTML file Creative Commons License