GENERAL INFO

Title: 000295462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O2
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: -648.495505229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2255 -1.0130 2.6794 3.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3393 -75.5763 -85.8769 -3.1818 3.8594 -2.3767

JOB |

Energies

Energy Value Units
SCF Done: -648.495492583 Eh
Zero-point correction 0.221244 Eh
Thermal correction to Energy 0.237223 Eh
Thermal correction to Enthalpy 0.238167 Eh
Thermal correction to Gibbs Free Energy 0.180333 Eh
Sum of electronic and zero-point Energies -648.274249 Eh
Sum of electronic and thermal Energies -648.258270 Eh
Sum of electronic and thermal Enthalpies -648.257326 Eh
Sum of electronic and thermal Free Energies -648.315159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3073 -0.9012 2.6499 3.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1059 -75.8283 -85.8501 -3.3251 4.6782 -2.5907

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