GENERAL INFO

Title: 000234205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138191
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: -706.529722994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9748 5.0233 -0.0011 6.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4640 -88.0464 -89.9072 -11.5560 0.0014 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -706.529722006 Eh
Zero-point correction 0.221296 Eh
Thermal correction to Energy 0.236448 Eh
Thermal correction to Enthalpy 0.237392 Eh
Thermal correction to Gibbs Free Energy 0.177638 Eh
Sum of electronic and zero-point Energies -706.308426 Eh
Sum of electronic and thermal Energies -706.293274 Eh
Sum of electronic and thermal Enthalpies -706.292330 Eh
Sum of electronic and thermal Free Energies -706.352084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9580 -5.0365 0.0001 6.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3995 -88.1468 -89.9072 12.1839 0.0000 0.0004

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