GENERAL INFO

Title: 000022676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17993
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: -707.676180075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6934 -0.3089 0.5146 1.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1284 -72.4822 -90.8079 10.6387 -2.1143 -2.1059

JOB |

Energies

Energy Value Units
SCF Done: -707.676174453 Eh
Zero-point correction 0.241889 Eh
Thermal correction to Energy 0.257923 Eh
Thermal correction to Enthalpy 0.258867 Eh
Thermal correction to Gibbs Free Energy 0.197644 Eh
Sum of electronic and zero-point Energies -707.434286 Eh
Sum of electronic and thermal Energies -707.418252 Eh
Sum of electronic and thermal Enthalpies -707.417307 Eh
Sum of electronic and thermal Free Energies -707.478530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7033 -0.3018 -0.4851 1.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4948 -72.1869 -90.8399 -10.6676 -1.7558 1.6816

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