GENERAL INFO

Title: 000046468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -840.176481341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4936 -3.1040 1.2985 5.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1778 -105.5246 -108.7265 17.2359 1.5621 2.2381

JOB |

Energies

Energy Value Units
SCF Done: -840.176434628 Eh
Zero-point correction 0.293839 Eh
Thermal correction to Energy 0.311605 Eh
Thermal correction to Enthalpy 0.312549 Eh
Thermal correction to Gibbs Free Energy 0.248752 Eh
Sum of electronic and zero-point Energies -839.882595 Eh
Sum of electronic and thermal Energies -839.864829 Eh
Sum of electronic and thermal Enthalpies -839.863885 Eh
Sum of electronic and thermal Free Energies -839.927683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4520 3.0473 1.5514 5.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7209 -107.3325 -109.6851 17.6667 2.0954 -1.8199

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