GENERAL INFO

Title: 000040377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -879.495622108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1066 0.1039 0.7959 3.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7196 -106.2333 -107.3279 -18.0431 -6.2017 -1.6651

JOB |

Energies

Energy Value Units
SCF Done: -879.495621669 Eh
Zero-point correction 0.323463 Eh
Thermal correction to Energy 0.341858 Eh
Thermal correction to Enthalpy 0.342802 Eh
Thermal correction to Gibbs Free Energy 0.275805 Eh
Sum of electronic and zero-point Energies -879.172158 Eh
Sum of electronic and thermal Energies -879.153763 Eh
Sum of electronic and thermal Enthalpies -879.152819 Eh
Sum of electronic and thermal Free Energies -879.219817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1243 -0.0707 -0.7282 3.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2308 -106.7557 -107.5821 18.1074 6.1088 -2.1579

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