GENERAL INFO

Title: 000270920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172393
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: -593.092676574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1626 4.7991 1.7522 5.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3509 -86.6022 -82.5529 -17.3641 -6.1486 2.0267

JOB |

Energies

Energy Value Units
SCF Done: -593.092677433 Eh
Zero-point correction 0.198381 Eh
Thermal correction to Energy 0.210168 Eh
Thermal correction to Enthalpy 0.211112 Eh
Thermal correction to Gibbs Free Energy 0.160043 Eh
Sum of electronic and zero-point Energies -592.894296 Eh
Sum of electronic and thermal Energies -592.882510 Eh
Sum of electronic and thermal Enthalpies -592.881566 Eh
Sum of electronic and thermal Free Energies -592.932635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1254 5.0632 0.7418 5.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8814 -84.0504 -85.4575 17.5944 2.2379 -4.0127

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