GENERAL INFO

Title: 000238996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO
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: -556.174122633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1678 5.5318 -0.8060 5.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8111 -85.9869 -80.4052 -8.1666 0.5376 3.3119

JOB |

Energies

Energy Value Units
SCF Done: -556.174138130 Eh
Zero-point correction 0.211369 Eh
Thermal correction to Energy 0.223917 Eh
Thermal correction to Enthalpy 0.224861 Eh
Thermal correction to Gibbs Free Energy 0.172238 Eh
Sum of electronic and zero-point Energies -555.962770 Eh
Sum of electronic and thermal Energies -555.950221 Eh
Sum of electronic and thermal Enthalpies -555.949277 Eh
Sum of electronic and thermal Free Energies -556.001900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1064 -5.1771 0.1995 5.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2619 -89.2084 -79.5004 0.8157 -1.2852 0.3230

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