GENERAL INFO

Title: 000035831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24179
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: -670.949038904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1906 0.9679 -0.5784 11.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.6342 -83.1334 -81.6781 -7.2804 -0.4353 0.5437

JOB |

Energies

Energy Value Units
SCF Done: -670.949036374 Eh
Zero-point correction 0.258888 Eh
Thermal correction to Energy 0.273465 Eh
Thermal correction to Enthalpy 0.274409 Eh
Thermal correction to Gibbs Free Energy 0.218025 Eh
Sum of electronic and zero-point Energies -670.690148 Eh
Sum of electronic and thermal Energies -670.675571 Eh
Sum of electronic and thermal Enthalpies -670.674627 Eh
Sum of electronic and thermal Free Energies -670.731011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7288 -1.1939 0.5478 10.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6663 -83.1089 -81.6836 6.7545 0.6132 0.5768

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