GENERAL INFO

Title: 000071872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46177
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: -557.368879966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4096 3.0427 1.6998 3.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5248 -78.9633 -80.0875 4.0179 3.6759 -0.2348

JOB |

Energies

Energy Value Units
SCF Done: -557.368893773 Eh
Zero-point correction 0.234416 Eh
Thermal correction to Energy 0.247724 Eh
Thermal correction to Enthalpy 0.248668 Eh
Thermal correction to Gibbs Free Energy 0.194230 Eh
Sum of electronic and zero-point Energies -557.134477 Eh
Sum of electronic and thermal Energies -557.121170 Eh
Sum of electronic and thermal Enthalpies -557.120226 Eh
Sum of electronic and thermal Free Energies -557.174664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3531 -3.2246 -1.3819 3.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7932 -78.9763 -80.5437 -3.9579 -2.2314 -0.8536

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