GENERAL INFO

Title: 000117405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89563
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: -648.580036064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0679 -0.1407 -2.1063 2.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3113 -81.8187 -78.2324 12.0913 -16.2849 0.3987

JOB |

Energies

Energy Value Units
SCF Done: -648.580017191 Eh
Zero-point correction 0.229839 Eh
Thermal correction to Energy 0.243288 Eh
Thermal correction to Enthalpy 0.244232 Eh
Thermal correction to Gibbs Free Energy 0.187534 Eh
Sum of electronic and zero-point Energies -648.350178 Eh
Sum of electronic and thermal Energies -648.336729 Eh
Sum of electronic and thermal Enthalpies -648.335785 Eh
Sum of electronic and thermal Free Energies -648.392483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0932 -0.4564 -2.0606 2.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6181 -81.6882 -78.1504 9.6747 -17.4178 0.9106

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