GENERAL INFO

Title: 000238314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO
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: -557.391127340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1947 2.3624 2.9249 4.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0068 -80.0741 -74.6526 1.5676 3.0909 -3.8627

JOB |

Energies

Energy Value Units
SCF Done: -557.391157172 Eh
Zero-point correction 0.233972 Eh
Thermal correction to Energy 0.247643 Eh
Thermal correction to Enthalpy 0.248587 Eh
Thermal correction to Gibbs Free Energy 0.192673 Eh
Sum of electronic and zero-point Energies -557.157185 Eh
Sum of electronic and thermal Energies -557.143514 Eh
Sum of electronic and thermal Enthalpies -557.142570 Eh
Sum of electronic and thermal Free Energies -557.198484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4181 -1.1747 3.3580 4.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7824 -77.1497 -77.7861 0.4344 -3.2497 4.5409

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