GENERAL INFO

Title: 000069890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -556.182711469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1882 -2.2104 2.0341 3.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2112 -80.2920 -73.4951 -13.1655 7.1293 3.8702

JOB |

Energies

Energy Value Units
SCF Done: -556.182785598 Eh
Zero-point correction 0.214185 Eh
Thermal correction to Energy 0.225576 Eh
Thermal correction to Enthalpy 0.226520 Eh
Thermal correction to Gibbs Free Energy 0.175588 Eh
Sum of electronic and zero-point Energies -555.968601 Eh
Sum of electronic and thermal Energies -555.957210 Eh
Sum of electronic and thermal Enthalpies -555.956265 Eh
Sum of electronic and thermal Free Energies -556.007197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2185 2.9243 0.6327 3.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3709 -79.0131 -75.4506 12.8104 6.8515 -5.6354

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