GENERAL INFO

Title: 000272427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171251
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: -554.980737717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1113 1.4822 0.0011 2.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1196 -66.0941 -83.2955 7.9577 0.0045 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -554.980741980 Eh
Zero-point correction 0.191804 Eh
Thermal correction to Energy 0.202076 Eh
Thermal correction to Enthalpy 0.203020 Eh
Thermal correction to Gibbs Free Energy 0.155827 Eh
Sum of electronic and zero-point Energies -554.788938 Eh
Sum of electronic and thermal Energies -554.778666 Eh
Sum of electronic and thermal Enthalpies -554.777722 Eh
Sum of electronic and thermal Free Energies -554.824915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1380 -1.4433 0.0011 2.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2816 -66.4833 -83.2956 7.7642 -0.0047 0.0034

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