GENERAL INFO

Title: 000155879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 3
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: -706.532422863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6738 -3.4018 0.0369 3.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0913 -80.5829 -88.9686 8.5846 -2.5150 -0.2746

JOB |

Energies

Energy Value Units
SCF Done: -706.532396421 Eh
Zero-point correction 0.222057 Eh
Thermal correction to Energy 0.236902 Eh
Thermal correction to Enthalpy 0.237846 Eh
Thermal correction to Gibbs Free Energy 0.177774 Eh
Sum of electronic and zero-point Energies -706.310339 Eh
Sum of electronic and thermal Energies -706.295494 Eh
Sum of electronic and thermal Enthalpies -706.294550 Eh
Sum of electronic and thermal Free Energies -706.354622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6715 3.3975 0.2014 3.7918

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6213 -92.4142 -88.1889 -3.1612 2.5703 1.2801

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