GENERAL INFO

Title: 000264155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163312
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: -555.020688012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8499 -4.0205 2.1962 4.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1693 -73.8171 -80.5005 -13.4695 6.8103 -1.4542

JOB |

Energies

Energy Value Units
SCF Done: -555.020734656 Eh
Zero-point correction 0.193591 Eh
Thermal correction to Energy 0.204536 Eh
Thermal correction to Enthalpy 0.205480 Eh
Thermal correction to Gibbs Free Energy 0.155330 Eh
Sum of electronic and zero-point Energies -554.827143 Eh
Sum of electronic and thermal Energies -554.816199 Eh
Sum of electronic and thermal Enthalpies -554.815255 Eh
Sum of electronic and thermal Free Energies -554.865405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5618 -4.6223 0.1734 4.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2314 -75.7463 -80.2676 -14.0832 0.4413 0.5306

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