GENERAL INFO

Title: 000257223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158408
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: -706.532814156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1551 -3.7836 0.5436 3.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0965 -82.8789 -89.6223 -0.7134 -0.4620 1.8441

JOB |

Energies

Energy Value Units
SCF Done: -706.532812500 Eh
Zero-point correction 0.221420 Eh
Thermal correction to Energy 0.236026 Eh
Thermal correction to Enthalpy 0.236970 Eh
Thermal correction to Gibbs Free Energy 0.179090 Eh
Sum of electronic and zero-point Energies -706.311393 Eh
Sum of electronic and thermal Energies -706.296786 Eh
Sum of electronic and thermal Enthalpies -706.295842 Eh
Sum of electronic and thermal Free Energies -706.353722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2091 3.7594 -0.5918 3.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7707 -82.8135 -89.6914 0.1568 0.4822 1.7608

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