GENERAL INFO

Title: 000011110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -670.952662374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0456 -0.6766 -0.2349 6.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.6858 -70.8750 -86.1701 2.2245 -0.7927 2.1852

JOB |

Energies

Energy Value Units
SCF Done: -670.952659353 Eh
Zero-point correction 0.258658 Eh
Thermal correction to Energy 0.273882 Eh
Thermal correction to Enthalpy 0.274826 Eh
Thermal correction to Gibbs Free Energy 0.216025 Eh
Sum of electronic and zero-point Energies -670.694002 Eh
Sum of electronic and thermal Energies -670.678777 Eh
Sum of electronic and thermal Enthalpies -670.677833 Eh
Sum of electronic and thermal Free Energies -670.736635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9353 0.7971 0.3356 5.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0233 -71.2071 -85.7276 -2.1662 1.9938 3.1745

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