GENERAL INFO

Title: 000258024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO2
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: -631.331783759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1710 2.4047 0.1839 3.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7073 -73.6230 -87.3823 17.9186 2.7601 2.4799

JOB |

Energies

Energy Value Units
SCF Done: -631.331785514 Eh
Zero-point correction 0.215325 Eh
Thermal correction to Energy 0.228053 Eh
Thermal correction to Enthalpy 0.228997 Eh
Thermal correction to Gibbs Free Energy 0.175003 Eh
Sum of electronic and zero-point Energies -631.116461 Eh
Sum of electronic and thermal Energies -631.103733 Eh
Sum of electronic and thermal Enthalpies -631.102788 Eh
Sum of electronic and thermal Free Energies -631.156782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1601 -2.4212 -0.0146 3.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3058 -73.6899 -87.8140 18.1960 0.1162 0.0144

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