GENERAL INFO

Title: 000135950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70037
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: -670.615034100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5250 1.3173 -4.1373 4.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1655 -87.5731 -94.0475 2.4522 -6.3400 -0.6783

JOB |

Energies

Energy Value Units
SCF Done: -670.614898574 Eh
Zero-point correction 0.247539 Eh
Thermal correction to Energy 0.261302 Eh
Thermal correction to Enthalpy 0.262246 Eh
Thermal correction to Gibbs Free Energy 0.206589 Eh
Sum of electronic and zero-point Energies -670.367360 Eh
Sum of electronic and thermal Energies -670.353596 Eh
Sum of electronic and thermal Enthalpies -670.352652 Eh
Sum of electronic and thermal Free Energies -670.408310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5668 -2.0740 3.7977 4.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4928 -87.5944 -94.2990 -3.0415 5.1874 0.7219

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