GENERAL INFO

Title: 000005752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2535
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: -707.715350227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0176 -1.6455 -1.5716 2.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1871 -82.6165 -88.7976 2.3239 7.6997 7.5238

JOB |

Energies

Energy Value Units
SCF Done: -707.715405369 Eh
Zero-point correction 0.244624 Eh
Thermal correction to Energy 0.259822 Eh
Thermal correction to Enthalpy 0.260766 Eh
Thermal correction to Gibbs Free Energy 0.201795 Eh
Sum of electronic and zero-point Energies -707.470781 Eh
Sum of electronic and thermal Energies -707.455584 Eh
Sum of electronic and thermal Enthalpies -707.454639 Eh
Sum of electronic and thermal Free Energies -707.513610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3451 1.0103 1.8399 2.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6017 -85.2521 -85.6461 -0.7153 -10.3121 5.0096

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