GENERAL INFO

Title: 000069889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49564
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: -557.371237417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3058 -0.9853 -1.3287 2.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1863 -81.3611 -74.4738 2.6635 -0.6411 0.5410

JOB |

Energies

Energy Value Units
SCF Done: -557.371201461 Eh
Zero-point correction 0.237014 Eh
Thermal correction to Energy 0.249108 Eh
Thermal correction to Enthalpy 0.250052 Eh
Thermal correction to Gibbs Free Energy 0.197051 Eh
Sum of electronic and zero-point Energies -557.134188 Eh
Sum of electronic and thermal Energies -557.122094 Eh
Sum of electronic and thermal Enthalpies -557.121150 Eh
Sum of electronic and thermal Free Energies -557.174151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1769 -1.7713 0.4233 2.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8483 -77.3147 -78.6220 -1.8631 -1.5300 -3.4175

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