GENERAL INFO

Title: 000002107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 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: -611.492884626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1348 0.8745 -0.2267 1.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2504 -60.9020 -87.7773 -8.8681 -2.2376 -1.3267

JOB |

Energies

Energy Value Units
SCF Done: -611.492844747 Eh
Zero-point correction 0.230454 Eh
Thermal correction to Energy 0.243945 Eh
Thermal correction to Enthalpy 0.244889 Eh
Thermal correction to Gibbs Free Energy 0.190007 Eh
Sum of electronic and zero-point Energies -611.262391 Eh
Sum of electronic and thermal Energies -611.248900 Eh
Sum of electronic and thermal Enthalpies -611.247955 Eh
Sum of electronic and thermal Free Energies -611.302837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1007 0.8973 0.2942 1.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9446 -61.7406 -87.4877 10.1542 -1.4568 2.8919

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