GENERAL INFO

Title: 000248142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O2
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: -686.632971740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8158 -4.6685 2.2575 5.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2218 -90.9862 -92.6876 -0.4351 -5.1750 2.8683

JOB |

Energies

Energy Value Units
SCF Done: -686.632941134 Eh
Zero-point correction 0.232905 Eh
Thermal correction to Energy 0.248039 Eh
Thermal correction to Enthalpy 0.248983 Eh
Thermal correction to Gibbs Free Energy 0.188743 Eh
Sum of electronic and zero-point Energies -686.400036 Eh
Sum of electronic and thermal Energies -686.384902 Eh
Sum of electronic and thermal Enthalpies -686.383958 Eh
Sum of electronic and thermal Free Energies -686.444198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2168 -3.1745 -4.4528 5.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7496 -88.4380 -93.7296 2.9217 -6.3920 -1.6549

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