GENERAL INFO

Title: 000106473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84458
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: -802.171117646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2189 0.9605 1.6171 2.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0948 -90.2500 -101.6814 6.1168 -3.1276 1.1993

JOB |

Energies

Energy Value Units
SCF Done: -802.171118853 Eh
Zero-point correction 0.289534 Eh
Thermal correction to Energy 0.306798 Eh
Thermal correction to Enthalpy 0.307742 Eh
Thermal correction to Gibbs Free Energy 0.245359 Eh
Sum of electronic and zero-point Energies -801.881585 Eh
Sum of electronic and thermal Energies -801.864321 Eh
Sum of electronic and thermal Enthalpies -801.863377 Eh
Sum of electronic and thermal Free Energies -801.925759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1897 -1.1120 1.5585 2.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2433 -89.9247 -102.2698 5.8114 3.9085 -0.2052

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