GENERAL INFO

Title: 000070818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46750
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: -707.679365531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2197 -0.8542 1.4167 2.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3798 -100.1267 -86.8354 2.5780 3.3287 -4.4411

JOB |

Energies

Energy Value Units
SCF Done: -707.679372180 Eh
Zero-point correction 0.242902 Eh
Thermal correction to Energy 0.257943 Eh
Thermal correction to Enthalpy 0.258888 Eh
Thermal correction to Gibbs Free Energy 0.201750 Eh
Sum of electronic and zero-point Energies -707.436470 Eh
Sum of electronic and thermal Energies -707.421429 Eh
Sum of electronic and thermal Enthalpies -707.420485 Eh
Sum of electronic and thermal Free Energies -707.477622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0867 -0.9279 1.4769 2.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4997 -100.6716 -86.4731 1.2814 3.0700 -4.3335

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