GENERAL INFO

Title: 000180088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -992.403824425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1790 0.4664 -2.1605 14.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8265 -116.6510 -137.9414 1.4229 -9.8786 -8.0041

JOB |

Energies

Energy Value Units
SCF Done: -992.403805344 Eh
Zero-point correction 0.316699 Eh
Thermal correction to Energy 0.337392 Eh
Thermal correction to Enthalpy 0.338336 Eh
Thermal correction to Gibbs Free Energy 0.264520 Eh
Sum of electronic and zero-point Energies -992.087107 Eh
Sum of electronic and thermal Energies -992.066413 Eh
Sum of electronic and thermal Enthalpies -992.065469 Eh
Sum of electronic and thermal Free Energies -992.139285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1805 -0.6735 -2.0951 14.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3621 -114.8243 -139.7238 2.9483 9.4441 4.4381

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