GENERAL INFO

Title: 000094555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -671.802889589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7697 0.3047 1.1842 3.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0470 -87.6076 -93.7563 1.7156 1.1998 0.2492

JOB |

Energies

Energy Value Units
SCF Done: -671.802882309 Eh
Zero-point correction 0.266395 Eh
Thermal correction to Energy 0.282703 Eh
Thermal correction to Enthalpy 0.283647 Eh
Thermal correction to Gibbs Free Energy 0.222525 Eh
Sum of electronic and zero-point Energies -671.536487 Eh
Sum of electronic and thermal Energies -671.520180 Eh
Sum of electronic and thermal Enthalpies -671.519236 Eh
Sum of electronic and thermal Free Energies -671.580358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7301 -0.8583 0.9885 3.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1523 -87.8268 -93.2885 2.7970 -0.2110 1.8169

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