GENERAL INFO

Title: 000155069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -593.078623464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3482 3.8267 1.9344 4.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2838 -84.5916 -81.3333 -14.4920 -6.6994 3.0468

JOB |

Energies

Energy Value Units
SCF Done: -593.078650166 Eh
Zero-point correction 0.198257 Eh
Thermal correction to Energy 0.210014 Eh
Thermal correction to Enthalpy 0.210959 Eh
Thermal correction to Gibbs Free Energy 0.159725 Eh
Sum of electronic and zero-point Energies -592.880393 Eh
Sum of electronic and thermal Energies -592.868636 Eh
Sum of electronic and thermal Enthalpies -592.867692 Eh
Sum of electronic and thermal Free Energies -592.918925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3839 -4.1820 0.8936 4.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2253 -79.7076 -85.8995 15.0989 -3.2638 3.0266

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