GENERAL INFO

Title: 000252656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159028
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: -686.615829349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0236 4.7830 -0.0447 4.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3256 -86.4126 -91.9891 7.4506 0.3004 -0.0856

JOB |

Energies

Energy Value Units
SCF Done: -686.615828767 Eh
Zero-point correction 0.230610 Eh
Thermal correction to Energy 0.245832 Eh
Thermal correction to Enthalpy 0.246777 Eh
Thermal correction to Gibbs Free Energy 0.185828 Eh
Sum of electronic and zero-point Energies -686.385219 Eh
Sum of electronic and thermal Energies -686.369996 Eh
Sum of electronic and thermal Enthalpies -686.369052 Eh
Sum of electronic and thermal Free Energies -686.430001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0263 4.7824 0.0510 4.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5693 -86.5307 -91.9884 -6.8397 0.3125 0.0936

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