GENERAL INFO

Title: 000057541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 1
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: -554.978801898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6414 -0.2271 -0.3854 2.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5061 -68.3027 -81.5197 0.8250 -2.1357 0.1735

JOB |

Energies

Energy Value Units
SCF Done: -554.978804506 Eh
Zero-point correction 0.191974 Eh
Thermal correction to Energy 0.203228 Eh
Thermal correction to Enthalpy 0.204173 Eh
Thermal correction to Gibbs Free Energy 0.152787 Eh
Sum of electronic and zero-point Energies -554.786830 Eh
Sum of electronic and thermal Energies -554.775576 Eh
Sum of electronic and thermal Enthalpies -554.774632 Eh
Sum of electronic and thermal Free Energies -554.826018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6400 -0.2636 -0.3714 2.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6476 -68.3163 -81.5350 0.7501 -2.0934 -0.1995

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