GENERAL INFO

Title: 000092238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 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: -686.606767461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4879 -1.4782 0.5999 4.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9327 -82.3731 -92.7229 5.2292 -5.4002 0.9385

JOB |

Energies

Energy Value Units
SCF Done: -686.606766026 Eh
Zero-point correction 0.234688 Eh
Thermal correction to Energy 0.248704 Eh
Thermal correction to Enthalpy 0.249648 Eh
Thermal correction to Gibbs Free Energy 0.193707 Eh
Sum of electronic and zero-point Energies -686.372078 Eh
Sum of electronic and thermal Energies -686.358062 Eh
Sum of electronic and thermal Enthalpies -686.357118 Eh
Sum of electronic and thermal Free Energies -686.413059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4716 -1.5353 0.5782 4.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4496 -82.5775 -92.7072 5.4348 -5.2486 1.2284

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