GENERAL INFO

Title: 000183896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -631.717241450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9419 1.5445 -0.4639 6.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6118 -59.7684 -81.3436 8.9459 -3.9698 -1.7190

JOB |

Energies

Energy Value Units
SCF Done: -631.717235246 Eh
Zero-point correction 0.231273 Eh
Thermal correction to Energy 0.243847 Eh
Thermal correction to Enthalpy 0.244791 Eh
Thermal correction to Gibbs Free Energy 0.193123 Eh
Sum of electronic and zero-point Energies -631.485962 Eh
Sum of electronic and thermal Energies -631.473388 Eh
Sum of electronic and thermal Enthalpies -631.472444 Eh
Sum of electronic and thermal Free Energies -631.524112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7316 1.8330 0.0699 6.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5655 -58.7516 -81.7581 9.9317 -0.3930 0.6857

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