GENERAL INFO

Title: 000034319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21319
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: -611.483275793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8471 1.1137 -1.6162 2.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3115 -75.0541 -86.2859 -13.5038 -0.9891 7.8570

JOB |

Energies

Energy Value Units
SCF Done: -611.483277991 Eh
Zero-point correction 0.231657 Eh
Thermal correction to Energy 0.244616 Eh
Thermal correction to Enthalpy 0.245560 Eh
Thermal correction to Gibbs Free Energy 0.191421 Eh
Sum of electronic and zero-point Energies -611.251621 Eh
Sum of electronic and thermal Energies -611.238662 Eh
Sum of electronic and thermal Enthalpies -611.237718 Eh
Sum of electronic and thermal Free Energies -611.291857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8803 -1.0821 1.6198 2.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0241 -75.5045 -86.5900 13.1548 1.5005 7.8520

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