GENERAL INFO

Title: 000044940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28518
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: -840.232212858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4926 -2.2050 -0.6742 7.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2807 -102.5595 -107.4029 1.2114 2.0332 0.5984

JOB |

Energies

Energy Value Units
SCF Done: -840.232177601 Eh
Zero-point correction 0.290295 Eh
Thermal correction to Energy 0.309139 Eh
Thermal correction to Enthalpy 0.310083 Eh
Thermal correction to Gibbs Free Energy 0.242759 Eh
Sum of electronic and zero-point Energies -839.941883 Eh
Sum of electronic and thermal Energies -839.923038 Eh
Sum of electronic and thermal Enthalpies -839.922094 Eh
Sum of electronic and thermal Free Energies -839.989419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3556 2.6541 0.5585 7.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4696 -102.0597 -107.4416 -0.9041 -1.3424 0.0309

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