GENERAL INFO

Title: 000186236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110570
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: -593.079468410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1085 -0.4936 1.2238 1.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9270 -74.7873 -88.7472 -4.1625 5.6232 2.5577

JOB |

Energies

Energy Value Units
SCF Done: -593.079458878 Eh
Zero-point correction 0.198839 Eh
Thermal correction to Energy 0.210332 Eh
Thermal correction to Enthalpy 0.211277 Eh
Thermal correction to Gibbs Free Energy 0.161825 Eh
Sum of electronic and zero-point Energies -592.880620 Eh
Sum of electronic and thermal Energies -592.869126 Eh
Sum of electronic and thermal Enthalpies -592.868182 Eh
Sum of electronic and thermal Free Energies -592.917634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1311 0.4570 -1.2172 1.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3058 -74.3730 -88.6581 5.1847 -5.5907 2.4717

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