GENERAL INFO

Title: 000097825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 2
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: -631.358527897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0326 0.4590 -0.0171 3.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1675 -78.9154 -87.8253 10.5071 -0.0315 -0.0976

JOB |

Energies

Energy Value Units
SCF Done: -631.358517798 Eh
Zero-point correction 0.216835 Eh
Thermal correction to Energy 0.230220 Eh
Thermal correction to Enthalpy 0.231165 Eh
Thermal correction to Gibbs Free Energy 0.176315 Eh
Sum of electronic and zero-point Energies -631.141683 Eh
Sum of electronic and thermal Energies -631.128297 Eh
Sum of electronic and thermal Enthalpies -631.127353 Eh
Sum of electronic and thermal Free Energies -631.182203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0244 0.5101 0.0178 3.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9523 -79.2643 -87.8273 9.9440 -0.0418 -0.0652

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