GENERAL INFO

Title: 000182696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -685.415094748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3249 -0.0022 -2.4789 5.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4183 -77.2840 -93.1738 0.0007 -3.0901 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -685.415092000 Eh
Zero-point correction 0.208381 Eh
Thermal correction to Energy 0.223314 Eh
Thermal correction to Enthalpy 0.224258 Eh
Thermal correction to Gibbs Free Energy 0.165989 Eh
Sum of electronic and zero-point Energies -685.206711 Eh
Sum of electronic and thermal Energies -685.191778 Eh
Sum of electronic and thermal Enthalpies -685.190834 Eh
Sum of electronic and thermal Free Energies -685.249103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2714 -0.0031 -2.5912 5.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4078 -77.2843 -92.9303 0.0023 -2.8436 -0.0083

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