GENERAL INFO

Title: 000094574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61662
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: -631.364692467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7508 -2.2541 -0.9009 3.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9143 -82.8942 -84.0689 1.0735 0.6946 1.3322

JOB |

Energies

Energy Value Units
SCF Done: -631.364628721 Eh
Zero-point correction 0.219959 Eh
Thermal correction to Energy 0.232499 Eh
Thermal correction to Enthalpy 0.233444 Eh
Thermal correction to Gibbs Free Energy 0.178556 Eh
Sum of electronic and zero-point Energies -631.144669 Eh
Sum of electronic and thermal Energies -631.132129 Eh
Sum of electronic and thermal Enthalpies -631.131185 Eh
Sum of electronic and thermal Free Energies -631.186073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7034 -2.4733 0.1765 3.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8552 -81.6352 -84.8968 1.4525 0.0267 0.4625

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