GENERAL INFO

Title: 000158577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97008
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: -670.601313469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2576 -0.5043 -0.0951 2.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4572 -83.3071 -87.5530 -8.9887 -1.6688 3.8379

JOB |

Energies

Energy Value Units
SCF Done: -670.601349349 Eh
Zero-point correction 0.247100 Eh
Thermal correction to Energy 0.260971 Eh
Thermal correction to Enthalpy 0.261915 Eh
Thermal correction to Gibbs Free Energy 0.205404 Eh
Sum of electronic and zero-point Energies -670.354249 Eh
Sum of electronic and thermal Energies -670.340379 Eh
Sum of electronic and thermal Enthalpies -670.339434 Eh
Sum of electronic and thermal Free Energies -670.395946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2876 0.2948 -0.1993 2.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9359 -79.6146 -89.9141 7.4874 -3.1757 -0.0684

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