GENERAL INFO

Title: 000005562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -994.825132785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7157 4.1148 -5.5284 9.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0088 -133.2964 -125.9227 -25.3026 -14.4148 -0.2122

JOB |

Energies

Energy Value Units
SCF Done: -994.825028732 Eh
Zero-point correction 0.356845 Eh
Thermal correction to Energy 0.381205 Eh
Thermal correction to Enthalpy 0.382149 Eh
Thermal correction to Gibbs Free Energy 0.299492 Eh
Sum of electronic and zero-point Energies -994.468184 Eh
Sum of electronic and thermal Energies -994.443824 Eh
Sum of electronic and thermal Enthalpies -994.442880 Eh
Sum of electronic and thermal Free Energies -994.525537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0413 -4.8951 5.6698 9.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5630 -131.4631 -128.8898 23.3624 16.9363 -0.6255

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