GENERAL INFO

Title: 000233217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135533
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: -555.043839802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8251 7.2838 0.0007 7.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1272 -78.3196 -80.0080 9.8167 -0.0015 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -555.043843149 Eh
Zero-point correction 0.192310 Eh
Thermal correction to Energy 0.203714 Eh
Thermal correction to Enthalpy 0.204658 Eh
Thermal correction to Gibbs Free Energy 0.155365 Eh
Sum of electronic and zero-point Energies -554.851533 Eh
Sum of electronic and thermal Energies -554.840129 Eh
Sum of electronic and thermal Enthalpies -554.839185 Eh
Sum of electronic and thermal Free Energies -554.888478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7284 -7.2941 0.0007 7.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8112 -79.6963 -80.0080 9.4062 0.0016 -0.0009

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