GENERAL INFO

Title: 000223977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO3
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: -707.703866252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7667 0.6748 1.4213 3.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6573 -89.8383 -82.3413 -1.7850 -6.5497 -6.0437

JOB |

Energies

Energy Value Units
SCF Done: -707.703837617 Eh
Zero-point correction 0.245057 Eh
Thermal correction to Energy 0.260361 Eh
Thermal correction to Enthalpy 0.261305 Eh
Thermal correction to Gibbs Free Energy 0.198846 Eh
Sum of electronic and zero-point Energies -707.458781 Eh
Sum of electronic and thermal Energies -707.443477 Eh
Sum of electronic and thermal Enthalpies -707.442532 Eh
Sum of electronic and thermal Free Energies -707.504992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8848 0.6305 -1.1871 3.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1482 -79.6526 -93.7859 -5.0507 6.1362 -1.2384

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