GENERAL INFO

Title: 000193128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116203
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: -707.703239454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2097 1.6579 -1.0699 2.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6252 -89.1780 -87.1820 -10.1313 -0.8112 3.5439

JOB |

Energies

Energy Value Units
SCF Done: -707.703249344 Eh
Zero-point correction 0.245441 Eh
Thermal correction to Energy 0.260670 Eh
Thermal correction to Enthalpy 0.261614 Eh
Thermal correction to Gibbs Free Energy 0.199601 Eh
Sum of electronic and zero-point Energies -707.457809 Eh
Sum of electronic and thermal Energies -707.442579 Eh
Sum of electronic and thermal Enthalpies -707.441635 Eh
Sum of electronic and thermal Free Energies -707.503648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3051 1.0735 1.5197 2.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8460 -88.4352 -89.5396 7.6915 1.6548 -3.7117

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