GENERAL INFO

Title: 000089317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 2
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: -593.303028798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6886 1.2926 0.7763 1.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6118 -83.0528 -69.5100 3.5883 0.2628 2.3270

JOB |

Energies

Energy Value Units
SCF Done: -593.303019864 Eh
Zero-point correction 0.211932 Eh
Thermal correction to Energy 0.224820 Eh
Thermal correction to Enthalpy 0.225764 Eh
Thermal correction to Gibbs Free Energy 0.172610 Eh
Sum of electronic and zero-point Energies -593.091088 Eh
Sum of electronic and thermal Energies -593.078200 Eh
Sum of electronic and thermal Enthalpies -593.077256 Eh
Sum of electronic and thermal Free Energies -593.130410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8132 0.5181 -1.3478 1.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4418 -70.6444 -82.6403 -0.2221 -2.6328 -4.0553

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