GENERAL INFO

Title: 000013252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10164
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: -648.611626680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3398 0.0000 -1.4597 1.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0263 -75.1749 -90.5319 -0.0042 -9.2902 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -648.611626056 Eh
Zero-point correction 0.227034 Eh
Thermal correction to Energy 0.241468 Eh
Thermal correction to Enthalpy 0.242412 Eh
Thermal correction to Gibbs Free Energy 0.186166 Eh
Sum of electronic and zero-point Energies -648.384592 Eh
Sum of electronic and thermal Energies -648.370158 Eh
Sum of electronic and thermal Enthalpies -648.369214 Eh
Sum of electronic and thermal Free Energies -648.425460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3422 0.0003 -1.4574 1.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9179 -75.1749 -90.3453 -0.0009 -9.2120 -0.0008

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