GENERAL INFO

Title: 000081103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50220
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: -557.423270412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6489 3.5737 -0.0059 3.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9855 -77.1600 -82.0155 -4.5867 0.0231 -0.0164

JOB |

Energies

Energy Value Units
SCF Done: -557.423276168 Eh
Zero-point correction 0.235137 Eh
Thermal correction to Energy 0.248455 Eh
Thermal correction to Enthalpy 0.249399 Eh
Thermal correction to Gibbs Free Energy 0.194874 Eh
Sum of electronic and zero-point Energies -557.188139 Eh
Sum of electronic and thermal Energies -557.174821 Eh
Sum of electronic and thermal Enthalpies -557.173877 Eh
Sum of electronic and thermal Free Energies -557.228403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7061 -3.5629 0.0003 3.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0968 -77.3956 -82.0155 3.7987 0.0029 0.0052

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