GENERAL INFO

Title: 000085655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54111
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: -631.380019117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6168 6.6523 0.0018 7.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1700 -82.6399 -84.7944 4.5573 -0.0243 0.0053

JOB |

Energies

Energy Value Units
SCF Done: -631.380017344 Eh
Zero-point correction 0.216474 Eh
Thermal correction to Energy 0.229922 Eh
Thermal correction to Enthalpy 0.230867 Eh
Thermal correction to Gibbs Free Energy 0.175285 Eh
Sum of electronic and zero-point Energies -631.163544 Eh
Sum of electronic and thermal Energies -631.150095 Eh
Sum of electronic and thermal Enthalpies -631.149151 Eh
Sum of electronic and thermal Free Energies -631.204733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6476 -6.6401 0.0084 7.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0420 -82.9317 -84.7943 -4.5899 0.0324 0.0065

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