GENERAL INFO

Title: 000280878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176257
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: -593.020191753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1133 -4.2190 0.0599 4.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7496 -82.9942 -84.4568 7.8746 -0.2163 -0.0615

JOB |

Energies

Energy Value Units
SCF Done: -593.020203758 Eh
Zero-point correction 0.198611 Eh
Thermal correction to Energy 0.208942 Eh
Thermal correction to Enthalpy 0.209886 Eh
Thermal correction to Gibbs Free Energy 0.161637 Eh
Sum of electronic and zero-point Energies -592.821593 Eh
Sum of electronic and thermal Energies -592.811262 Eh
Sum of electronic and thermal Enthalpies -592.810318 Eh
Sum of electronic and thermal Free Energies -592.858567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0275 4.2209 -0.0003 4.2210

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4308 -83.5129 -84.4592 7.2268 0.0001 -0.0022

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