GENERAL INFO

Title: 000193216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 3
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: -707.667564425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6412 3.2874 -0.4509 4.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0531 -77.0022 -94.4345 13.9653 0.5399 3.3213

JOB |

Energies

Energy Value Units
SCF Done: -707.667562376 Eh
Zero-point correction 0.243600 Eh
Thermal correction to Energy 0.258391 Eh
Thermal correction to Enthalpy 0.259336 Eh
Thermal correction to Gibbs Free Energy 0.203328 Eh
Sum of electronic and zero-point Energies -707.423963 Eh
Sum of electronic and thermal Energies -707.409171 Eh
Sum of electronic and thermal Enthalpies -707.408227 Eh
Sum of electronic and thermal Free Energies -707.464234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6593 -3.2557 -0.5627 4.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6172 -76.6743 -94.6236 14.2403 0.0135 -2.5095

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