GENERAL INFO

Title: 000077115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 1
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: -556.206422732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3626 1.5939 -0.2333 2.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0821 -61.6758 -81.3367 -4.0827 -7.7169 0.8666

JOB |

Energies

Energy Value Units
SCF Done: -556.206430882 Eh
Zero-point correction 0.215280 Eh
Thermal correction to Energy 0.227266 Eh
Thermal correction to Enthalpy 0.228210 Eh
Thermal correction to Gibbs Free Energy 0.175977 Eh
Sum of electronic and zero-point Energies -555.991150 Eh
Sum of electronic and thermal Energies -555.979165 Eh
Sum of electronic and thermal Enthalpies -555.978221 Eh
Sum of electronic and thermal Free Energies -556.030454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4676 1.4379 0.1436 2.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2902 -62.5230 -81.3208 5.6411 -8.2117 -1.7399

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