GENERAL INFO

Title: 000078911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51816
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: -671.761230831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6208 1.3698 -0.1074 2.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8945 -92.4156 -94.4610 10.5653 1.7768 -1.9385

JOB |

Energies

Energy Value Units
SCF Done: -671.761199839 Eh
Zero-point correction 0.266050 Eh
Thermal correction to Energy 0.282134 Eh
Thermal correction to Enthalpy 0.283078 Eh
Thermal correction to Gibbs Free Energy 0.220830 Eh
Sum of electronic and zero-point Energies -671.495150 Eh
Sum of electronic and thermal Energies -671.479066 Eh
Sum of electronic and thermal Enthalpies -671.478122 Eh
Sum of electronic and thermal Free Energies -671.540370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5716 -1.3501 0.5661 2.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8394 -94.1964 -93.4807 -9.7446 1.1241 -1.6404

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