GENERAL INFO

Title: 000012825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10511
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: -593.326326318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2642 0.9624 2.1125 2.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5714 -62.5639 -80.2947 -4.6979 -10.1415 3.2126

JOB |

Energies

Energy Value Units
SCF Done: -593.326358549 Eh
Zero-point correction 0.212590 Eh
Thermal correction to Energy 0.225549 Eh
Thermal correction to Enthalpy 0.226494 Eh
Thermal correction to Gibbs Free Energy 0.169563 Eh
Sum of electronic and zero-point Energies -593.113769 Eh
Sum of electronic and thermal Energies -593.100809 Eh
Sum of electronic and thermal Enthalpies -593.099865 Eh
Sum of electronic and thermal Free Energies -593.156795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3105 -0.7319 -2.1970 2.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8479 -62.8265 -79.7077 2.4614 9.7793 5.6689

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