GENERAL INFO

Title: 000230601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O2
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: -918.579043451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7267 3.3763 -0.6642 4.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8426 -108.0578 -126.1203 1.0741 0.6429 -3.3181

JOB |

Energies

Energy Value Units
SCF Done: -918.578969681 Eh
Zero-point correction 0.338137 Eh
Thermal correction to Energy 0.357268 Eh
Thermal correction to Enthalpy 0.358212 Eh
Thermal correction to Gibbs Free Energy 0.287120 Eh
Sum of electronic and zero-point Energies -918.240833 Eh
Sum of electronic and thermal Energies -918.221702 Eh
Sum of electronic and thermal Enthalpies -918.220758 Eh
Sum of electronic and thermal Free Energies -918.291850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4785 -3.6216 0.1262 4.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6565 -108.4459 -126.7347 -1.7455 -0.3552 -0.3382

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