GENERAL INFO

Title: 000176702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 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: -939.571194293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1610 3.5999 1.3281 4.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6037 -127.7571 -118.8490 -8.7423 -1.0472 -6.4529

JOB |

Energies

Energy Value Units
SCF Done: -939.571169225 Eh
Zero-point correction 0.342501 Eh
Thermal correction to Energy 0.364232 Eh
Thermal correction to Enthalpy 0.365176 Eh
Thermal correction to Gibbs Free Energy 0.290671 Eh
Sum of electronic and zero-point Energies -939.228668 Eh
Sum of electronic and thermal Energies -939.206937 Eh
Sum of electronic and thermal Enthalpies -939.205993 Eh
Sum of electronic and thermal Free Energies -939.280498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4264 3.8738 0.9441 4.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0460 -131.4716 -117.4357 -4.8331 1.2568 -5.3927

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