GENERAL INFO

Title: 000170705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -557.402865563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3820 0.8820 1.7254 4.7913

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2505 -70.8076 -80.6810 5.7819 5.2126 2.9152

JOB |

Energies

Energy Value Units
SCF Done: -557.402861482 Eh
Zero-point correction 0.235615 Eh
Thermal correction to Energy 0.248982 Eh
Thermal correction to Enthalpy 0.249926 Eh
Thermal correction to Gibbs Free Energy 0.193853 Eh
Sum of electronic and zero-point Energies -557.167247 Eh
Sum of electronic and thermal Energies -557.153879 Eh
Sum of electronic and thermal Enthalpies -557.152935 Eh
Sum of electronic and thermal Free Energies -557.209009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3574 1.2483 1.5535 4.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6973 -70.0866 -81.7392 6.6404 4.2292 0.6001

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