GENERAL INFO

Title: 000045551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 2
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: -631.309068089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0787 0.4385 0.4439 0.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5319 -78.9455 -82.6986 8.9546 2.2870 -1.3729

JOB |

Energies

Energy Value Units
SCF Done: -631.309029634 Eh
Zero-point correction 0.219734 Eh
Thermal correction to Energy 0.230860 Eh
Thermal correction to Enthalpy 0.231804 Eh
Thermal correction to Gibbs Free Energy 0.182894 Eh
Sum of electronic and zero-point Energies -631.089295 Eh
Sum of electronic and thermal Energies -631.078170 Eh
Sum of electronic and thermal Enthalpies -631.077225 Eh
Sum of electronic and thermal Free Energies -631.126136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0986 0.4301 0.4483 0.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9045 -79.4511 -82.8069 8.8883 2.2805 -1.5038

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