GENERAL INFO

Title: 000126555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65369
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: -707.663370670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8368 1.2593 1.4874 5.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6041 -75.6476 -90.8174 11.5570 2.4765 -1.4417

JOB |

Energies

Energy Value Units
SCF Done: -707.663384575 Eh
Zero-point correction 0.244787 Eh
Thermal correction to Energy 0.259878 Eh
Thermal correction to Enthalpy 0.260822 Eh
Thermal correction to Gibbs Free Energy 0.202168 Eh
Sum of electronic and zero-point Energies -707.418598 Eh
Sum of electronic and thermal Energies -707.403507 Eh
Sum of electronic and thermal Enthalpies -707.402562 Eh
Sum of electronic and thermal Free Energies -707.461216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9039 0.9380 -1.5047 5.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6727 -76.5547 -90.8315 -11.5664 3.3317 0.6664

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