GENERAL INFO

Title: 000233216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO
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: -555.040713376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0536 5.8603 -0.0002 6.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3561 -78.6329 -80.0965 5.3314 -0.0006 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -555.040730288 Eh
Zero-point correction 0.192145 Eh
Thermal correction to Energy 0.203519 Eh
Thermal correction to Enthalpy 0.204463 Eh
Thermal correction to Gibbs Free Energy 0.155227 Eh
Sum of electronic and zero-point Energies -554.848585 Eh
Sum of electronic and thermal Energies -554.837211 Eh
Sum of electronic and thermal Enthalpies -554.836267 Eh
Sum of electronic and thermal Free Energies -554.885504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6024 -5.6384 0.0002 6.2100

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7360 -79.0670 -80.0955 -3.2663 0.0009 -0.0018

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