GENERAL INFO

Title: 000096505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -648.630669703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5672 -2.3338 -0.0017 6.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4914 -85.9469 -82.8399 -4.5555 0.0040 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -648.630676804 Eh
Zero-point correction 0.232487 Eh
Thermal correction to Energy 0.244754 Eh
Thermal correction to Enthalpy 0.245698 Eh
Thermal correction to Gibbs Free Energy 0.193361 Eh
Sum of electronic and zero-point Energies -648.398190 Eh
Sum of electronic and thermal Energies -648.385923 Eh
Sum of electronic and thermal Enthalpies -648.384978 Eh
Sum of electronic and thermal Free Energies -648.437316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5845 -2.2920 0.0009 6.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5475 -86.0126 -82.8400 4.4298 -0.0043 0.0033

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