GENERAL INFO

Title: 000141249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -632.555683751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3232 -3.6270 -0.0402 3.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3245 -79.6992 -86.6554 5.7768 0.1003 0.1538

JOB |

Energies

Energy Value Units
SCF Done: -632.555682576 Eh
Zero-point correction 0.237814 Eh
Thermal correction to Energy 0.253363 Eh
Thermal correction to Enthalpy 0.254307 Eh
Thermal correction to Gibbs Free Energy 0.194650 Eh
Sum of electronic and zero-point Energies -632.317869 Eh
Sum of electronic and thermal Energies -632.302319 Eh
Sum of electronic and thermal Enthalpies -632.301375 Eh
Sum of electronic and thermal Free Energies -632.361033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3995 -3.6195 -0.0018 3.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1674 -80.0482 -86.6580 -5.2720 -0.0013 -0.0099

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