GENERAL INFO

Title: 000006143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -632.567935089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9809 1.2032 0.1334 2.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7272 -82.2189 -87.3525 0.8825 1.5522 0.0671

JOB |

Energies

Energy Value Units
SCF Done: -632.567885680 Eh
Zero-point correction 0.239182 Eh
Thermal correction to Energy 0.254111 Eh
Thermal correction to Enthalpy 0.255055 Eh
Thermal correction to Gibbs Free Energy 0.195316 Eh
Sum of electronic and zero-point Energies -632.328704 Eh
Sum of electronic and thermal Energies -632.313775 Eh
Sum of electronic and thermal Enthalpies -632.312831 Eh
Sum of electronic and thermal Free Energies -632.372570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9021 1.3301 -0.0312 2.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9480 -81.6655 -87.4362 -2.6291 0.0301 -0.0334

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