GENERAL INFO

Title: 000276281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172562
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: -707.719319192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8188 0.9063 -1.6539 2.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0141 -105.4262 -81.3090 3.6915 -5.7325 3.5890

JOB |

Energies

Energy Value Units
SCF Done: -707.719250293 Eh
Zero-point correction 0.248288 Eh
Thermal correction to Energy 0.261403 Eh
Thermal correction to Enthalpy 0.262347 Eh
Thermal correction to Gibbs Free Energy 0.208338 Eh
Sum of electronic and zero-point Energies -707.470962 Eh
Sum of electronic and thermal Energies -707.457847 Eh
Sum of electronic and thermal Enthalpies -707.456903 Eh
Sum of electronic and thermal Free Energies -707.510912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7129 -1.4722 1.2463 2.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3306 -105.5224 -81.9418 -3.1592 4.4253 -4.6413

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