GENERAL INFO

Title: 000270590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO
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: -556.159746799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 0.9854 -0.2694 1.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2012 -69.0403 -78.5555 1.1404 -1.5881 0.5315

JOB |

Energies

Energy Value Units
SCF Done: -556.159792715 Eh
Zero-point correction 0.215320 Eh
Thermal correction to Energy 0.226505 Eh
Thermal correction to Enthalpy 0.227449 Eh
Thermal correction to Gibbs Free Energy 0.178506 Eh
Sum of electronic and zero-point Energies -555.944473 Eh
Sum of electronic and thermal Energies -555.933288 Eh
Sum of electronic and thermal Enthalpies -555.932344 Eh
Sum of electronic and thermal Free Energies -555.981286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0383 0.9879 0.2572 1.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1181 -69.2185 -78.5003 -1.3805 -1.6721 -0.7250

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