GENERAL INFO

Title: 000112570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 4
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: -877.370384442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8265 -2.2098 2.3088 4.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8233 -83.3115 -107.7863 -14.7066 -13.3640 -3.2002

JOB |

Energies

Energy Value Units
SCF Done: -877.370405105 Eh
Zero-point correction 0.292168 Eh
Thermal correction to Energy 0.311788 Eh
Thermal correction to Enthalpy 0.312732 Eh
Thermal correction to Gibbs Free Energy 0.242301 Eh
Sum of electronic and zero-point Energies -877.078237 Eh
Sum of electronic and thermal Energies -877.058617 Eh
Sum of electronic and thermal Enthalpies -877.057673 Eh
Sum of electronic and thermal Free Energies -877.128104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8293 -2.5184 1.9602 4.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3073 -83.1806 -107.8218 -13.3047 -15.3706 0.3008

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