GENERAL INFO

Title: 000283520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO
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: -593.077636922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7187 0.7563 0.1244 3.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3422 -71.7277 -84.4022 1.7399 -0.2112 0.2867

JOB |

Energies

Energy Value Units
SCF Done: -593.077643371 Eh
Zero-point correction 0.196365 Eh
Thermal correction to Energy 0.208471 Eh
Thermal correction to Enthalpy 0.209415 Eh
Thermal correction to Gibbs Free Energy 0.157862 Eh
Sum of electronic and zero-point Energies -592.881278 Eh
Sum of electronic and thermal Energies -592.869172 Eh
Sum of electronic and thermal Enthalpies -592.868228 Eh
Sum of electronic and thermal Free Energies -592.919782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7131 0.7922 0.0300 3.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4505 -71.7095 -84.3961 -1.6767 0.0923 -0.0032

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