GENERAL INFO

Title: 000214959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127677
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: -593.051171533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2269 1.1629 0.0375 2.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5536 -70.4658 -87.3911 2.2993 -0.0344 0.6206

JOB |

Energies

Energy Value Units
SCF Done: -593.051180199 Eh
Zero-point correction 0.196104 Eh
Thermal correction to Energy 0.208197 Eh
Thermal correction to Enthalpy 0.209141 Eh
Thermal correction to Gibbs Free Energy 0.157820 Eh
Sum of electronic and zero-point Energies -592.855076 Eh
Sum of electronic and thermal Energies -592.842984 Eh
Sum of electronic and thermal Enthalpies -592.842039 Eh
Sum of electronic and thermal Free Energies -592.893360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2644 1.0884 0.0052 2.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2532 -70.6325 -87.4145 -2.3950 0.0068 -0.0161

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