GENERAL INFO

Title: 000236575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136304
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: -706.525805762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9166 1.9344 -2.6560 4.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6993 -91.7307 -84.9727 -6.5107 1.6103 -1.9510

JOB |

Energies

Energy Value Units
SCF Done: -706.525804563 Eh
Zero-point correction 0.221803 Eh
Thermal correction to Energy 0.236666 Eh
Thermal correction to Enthalpy 0.237610 Eh
Thermal correction to Gibbs Free Energy 0.177476 Eh
Sum of electronic and zero-point Energies -706.304001 Eh
Sum of electronic and thermal Energies -706.289139 Eh
Sum of electronic and thermal Enthalpies -706.288195 Eh
Sum of electronic and thermal Free Energies -706.348328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0967 2.1378 -2.2675 4.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8680 -91.0148 -86.1615 -5.5732 0.3979 -3.1994

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