GENERAL INFO

Title: 000269608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163496
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: -555.054018071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2874 -1.2191 0.0120 5.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6241 -63.5386 -79.9294 -7.0934 0.1637 -0.3883

JOB |

Energies

Energy Value Units
SCF Done: -555.054027677 Eh
Zero-point correction 0.192285 Eh
Thermal correction to Energy 0.203670 Eh
Thermal correction to Enthalpy 0.204614 Eh
Thermal correction to Gibbs Free Energy 0.155154 Eh
Sum of electronic and zero-point Energies -554.861743 Eh
Sum of electronic and thermal Energies -554.850358 Eh
Sum of electronic and thermal Enthalpies -554.849414 Eh
Sum of electronic and thermal Free Energies -554.898874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3179 1.0779 0.0001 5.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2717 -63.2601 -79.9392 -6.6442 0.0001 -0.0004

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