GENERAL INFO

Title: 000040062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -671.797639635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2971 -0.8171 1.6161 2.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7110 -87.2196 -89.4333 -2.9701 1.7030 4.7752

JOB |

Energies

Energy Value Units
SCF Done: -671.797643578 Eh
Zero-point correction 0.267337 Eh
Thermal correction to Energy 0.283575 Eh
Thermal correction to Enthalpy 0.284519 Eh
Thermal correction to Gibbs Free Energy 0.220345 Eh
Sum of electronic and zero-point Energies -671.530306 Eh
Sum of electronic and thermal Energies -671.514069 Eh
Sum of electronic and thermal Enthalpies -671.513124 Eh
Sum of electronic and thermal Free Energies -671.577299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5244 -0.8736 -1.3688 2.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6441 -88.7225 -88.4140 1.9061 -0.0207 -5.1580

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