GENERAL INFO

Title: 000036391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 1
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: -594.203401266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1704 -3.1663 0.5453 3.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1024 -80.6157 -85.8482 -0.9580 -0.8597 2.2813

JOB |

Energies

Energy Value Units
SCF Done: -594.203408169 Eh
Zero-point correction 0.216306 Eh
Thermal correction to Energy 0.230240 Eh
Thermal correction to Enthalpy 0.231184 Eh
Thermal correction to Gibbs Free Energy 0.175520 Eh
Sum of electronic and zero-point Energies -593.987102 Eh
Sum of electronic and thermal Energies -593.973168 Eh
Sum of electronic and thermal Enthalpies -593.972224 Eh
Sum of electronic and thermal Free Energies -594.027888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2857 3.1403 -0.6397 3.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1412 -80.1026 -85.9890 1.1719 0.7174 2.1109

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