GENERAL INFO

Title: 000158332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -632.562871303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8341 -0.2632 -1.2092 2.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3877 -81.3520 -87.8792 -1.4611 -1.5679 -0.1526

JOB |

Energies

Energy Value Units
SCF Done: -632.562878554 Eh
Zero-point correction 0.239017 Eh
Thermal correction to Energy 0.253497 Eh
Thermal correction to Enthalpy 0.254441 Eh
Thermal correction to Gibbs Free Energy 0.197841 Eh
Sum of electronic and zero-point Energies -632.323862 Eh
Sum of electronic and thermal Energies -632.309382 Eh
Sum of electronic and thermal Enthalpies -632.308437 Eh
Sum of electronic and thermal Free Energies -632.365038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7950 -0.7825 1.0305 2.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2102 -81.5319 -87.3516 2.6487 -0.6506 1.9751

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