GENERAL INFO

Title: 000139567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74327
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: -555.008463164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7099 -1.2113 -0.1635 3.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2362 -73.6358 -80.0456 7.9296 -1.8558 -0.6815

JOB |

Energies

Energy Value Units
SCF Done: -555.008463877 Eh
Zero-point correction 0.192457 Eh
Thermal correction to Energy 0.203407 Eh
Thermal correction to Enthalpy 0.204351 Eh
Thermal correction to Gibbs Free Energy 0.155453 Eh
Sum of electronic and zero-point Energies -554.816007 Eh
Sum of electronic and thermal Energies -554.805057 Eh
Sum of electronic and thermal Enthalpies -554.804113 Eh
Sum of electronic and thermal Free Energies -554.853011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7422 -1.1191 -0.0006 3.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3831 -73.4096 -80.2044 -8.7318 0.0074 0.0007

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