GENERAL INFO

Title: 000055648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36990
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: -593.270499663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1945 0.2128 -1.0989 2.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7334 -72.9216 -80.8549 -3.3365 6.4076 1.3043

JOB |

Energies

Energy Value Units
SCF Done: -593.270499262 Eh
Zero-point correction 0.213855 Eh
Thermal correction to Energy 0.225899 Eh
Thermal correction to Enthalpy 0.226843 Eh
Thermal correction to Gibbs Free Energy 0.175425 Eh
Sum of electronic and zero-point Energies -593.056644 Eh
Sum of electronic and thermal Energies -593.044600 Eh
Sum of electronic and thermal Enthalpies -593.043656 Eh
Sum of electronic and thermal Free Energies -593.095074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2049 0.2173 1.0770 2.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4388 -72.8325 -81.0603 3.2404 6.0612 -1.1874

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