GENERAL INFO

Title: 000160415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102141
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: -992.516146547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3685 0.1331 0.7294 2.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4131 -123.8201 -136.7232 -1.6294 -10.5284 -4.9074

JOB |

Energies

Energy Value Units
SCF Done: -992.516104918 Eh
Zero-point correction 0.317314 Eh
Thermal correction to Energy 0.337732 Eh
Thermal correction to Enthalpy 0.338676 Eh
Thermal correction to Gibbs Free Energy 0.265586 Eh
Sum of electronic and zero-point Energies -992.198791 Eh
Sum of electronic and thermal Energies -992.178373 Eh
Sum of electronic and thermal Enthalpies -992.177429 Eh
Sum of electronic and thermal Free Energies -992.250519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3978 0.3258 -0.5536 2.4823

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3571 -122.9929 -134.1050 5.6367 12.9267 -3.2086

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