GENERAL INFO

Title: 000210617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO3
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: -706.518847033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4194 -3.9373 0.9744 6.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8255 -91.4107 -90.1170 17.5113 -4.0951 2.8366

JOB |

Energies

Energy Value Units
SCF Done: -706.518843000 Eh
Zero-point correction 0.222248 Eh
Thermal correction to Energy 0.236312 Eh
Thermal correction to Enthalpy 0.237257 Eh
Thermal correction to Gibbs Free Energy 0.182227 Eh
Sum of electronic and zero-point Energies -706.296595 Eh
Sum of electronic and thermal Energies -706.282531 Eh
Sum of electronic and thermal Enthalpies -706.281586 Eh
Sum of electronic and thermal Free Energies -706.336616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7698 -4.5871 1.4239 6.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7514 -95.1194 -90.3117 13.9313 -3.4190 3.1570

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