GENERAL INFO

Title: 000213582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124705
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: -706.493244593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9960 -2.4895 1.4996 4.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2650 -72.8221 -89.1193 4.2381 0.9532 -0.4818

JOB |

Energies

Energy Value Units
SCF Done: -706.493249066 Eh
Zero-point correction 0.220078 Eh
Thermal correction to Energy 0.235137 Eh
Thermal correction to Enthalpy 0.236081 Eh
Thermal correction to Gibbs Free Energy 0.177064 Eh
Sum of electronic and zero-point Energies -706.273171 Eh
Sum of electronic and thermal Energies -706.258112 Eh
Sum of electronic and thermal Enthalpies -706.257168 Eh
Sum of electronic and thermal Free Energies -706.316185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7977 1.1923 1.2559 4.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9694 -80.5541 -89.6662 11.0047 -4.0833 -1.3845

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