GENERAL INFO

Title: 000066690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 3
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: -802.217386685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2369 -2.7173 0.6845 2.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7555 -98.5073 -104.7476 20.7988 -12.1142 -10.9503

JOB |

Energies

Energy Value Units
SCF Done: -802.217414761 Eh
Zero-point correction 0.288735 Eh
Thermal correction to Energy 0.307118 Eh
Thermal correction to Enthalpy 0.308062 Eh
Thermal correction to Gibbs Free Energy 0.240515 Eh
Sum of electronic and zero-point Energies -801.928680 Eh
Sum of electronic and thermal Energies -801.910297 Eh
Sum of electronic and thermal Enthalpies -801.909353 Eh
Sum of electronic and thermal Free Energies -801.976900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1702 2.7257 0.6706 2.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9062 -99.9393 -104.6185 21.6186 12.1689 10.6875

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