GENERAL INFO

Title: 000105255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -954.476260602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9308 -0.5156 -1.3581 1.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0616 -110.2602 -114.1653 3.4594 -3.8774 -3.4413

JOB |

Energies

Energy Value Units
SCF Done: -954.476282493 Eh
Zero-point correction 0.311961 Eh
Thermal correction to Energy 0.332588 Eh
Thermal correction to Enthalpy 0.333532 Eh
Thermal correction to Gibbs Free Energy 0.261008 Eh
Sum of electronic and zero-point Energies -954.164322 Eh
Sum of electronic and thermal Energies -954.143695 Eh
Sum of electronic and thermal Enthalpies -954.142750 Eh
Sum of electronic and thermal Free Energies -954.215275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9137 0.7699 1.2442 1.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3326 -112.1039 -114.5236 -3.5050 4.3495 -2.9773

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