GENERAL INFO

Title: 000184481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -670.605373010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4306 -0.7861 2.9492 3.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1772 -92.4139 -93.0876 18.3705 3.2282 -3.6320

JOB |

Energies

Energy Value Units
SCF Done: -670.605360693 Eh
Zero-point correction 0.244902 Eh
Thermal correction to Energy 0.260097 Eh
Thermal correction to Enthalpy 0.261041 Eh
Thermal correction to Gibbs Free Energy 0.202002 Eh
Sum of electronic and zero-point Energies -670.360459 Eh
Sum of electronic and thermal Energies -670.345263 Eh
Sum of electronic and thermal Enthalpies -670.344319 Eh
Sum of electronic and thermal Free Energies -670.403358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2958 -0.1358 3.0657 3.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5631 -95.6438 -92.4339 18.0764 -1.0249 -2.6701

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