GENERAL INFO

Title: 000020095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15079
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: -648.511450467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9066 0.6440 0.5883 9.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4295 -82.9502 -80.5041 -0.2272 -0.0056 3.5256

JOB |

Energies

Energy Value Units
SCF Done: -648.511390975 Eh
Zero-point correction 0.226723 Eh
Thermal correction to Energy 0.240940 Eh
Thermal correction to Enthalpy 0.241884 Eh
Thermal correction to Gibbs Free Energy 0.185726 Eh
Sum of electronic and zero-point Energies -648.284668 Eh
Sum of electronic and thermal Energies -648.270451 Eh
Sum of electronic and thermal Enthalpies -648.269507 Eh
Sum of electronic and thermal Free Energies -648.325665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8454 1.4053 0.0048 9.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9605 -78.1186 -85.4713 1.6005 -0.0294 0.0174

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