GENERAL INFO

Title: 000086238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53711
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: -707.613631546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4931 0.6410 1.5724 7.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6408 -89.8519 -84.4299 -2.6225 3.1199 -0.4786

JOB |

Energies

Energy Value Units
SCF Done: -707.613606219 Eh
Zero-point correction 0.242586 Eh
Thermal correction to Energy 0.257887 Eh
Thermal correction to Enthalpy 0.258831 Eh
Thermal correction to Gibbs Free Energy 0.198855 Eh
Sum of electronic and zero-point Energies -707.371020 Eh
Sum of electronic and thermal Energies -707.355719 Eh
Sum of electronic and thermal Enthalpies -707.354775 Eh
Sum of electronic and thermal Free Energies -707.414751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5077 1.6213 0.1882 7.6831

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3442 -85.4518 -89.0391 -2.1011 4.2106 -2.0817

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