GENERAL INFO

Title: 000079285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51467
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: -593.291279705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3473 -0.7235 0.0127 1.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9747 -80.9614 -78.0610 2.6237 -0.0585 0.0332

JOB |

Energies

Energy Value Units
SCF Done: -593.291279915 Eh
Zero-point correction 0.211182 Eh
Thermal correction to Energy 0.223535 Eh
Thermal correction to Enthalpy 0.224480 Eh
Thermal correction to Gibbs Free Energy 0.170901 Eh
Sum of electronic and zero-point Energies -593.080097 Eh
Sum of electronic and thermal Energies -593.067745 Eh
Sum of electronic and thermal Enthalpies -593.066800 Eh
Sum of electronic and thermal Free Energies -593.120379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3462 -0.7253 0.0159 1.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3974 -80.9980 -78.0611 2.7805 -0.0909 0.0398

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