GENERAL INFO

Title: 000010518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7549
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: -840.322885274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5567 0.3034 0.1163 1.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3259 -108.3933 -115.3903 5.7290 3.7880 4.2981

JOB |

Energies

Energy Value Units
SCF Done: -840.322900023 Eh
Zero-point correction 0.296839 Eh
Thermal correction to Energy 0.314107 Eh
Thermal correction to Enthalpy 0.315051 Eh
Thermal correction to Gibbs Free Energy 0.251564 Eh
Sum of electronic and zero-point Energies -840.026061 Eh
Sum of electronic and thermal Energies -840.008793 Eh
Sum of electronic and thermal Enthalpies -840.007849 Eh
Sum of electronic and thermal Free Energies -840.071336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5440 0.3643 0.1102 1.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9547 -108.5369 -115.7079 5.8612 3.7063 3.8867

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