GENERAL INFO

Title: 000295030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185808
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: -918.586891571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6219 4.8282 -0.4029 5.1092

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6299 -115.1022 -125.2201 9.3868 -2.9740 2.2544

JOB |

Energies

Energy Value Units
SCF Done: -918.586793825 Eh
Zero-point correction 0.334163 Eh
Thermal correction to Energy 0.354545 Eh
Thermal correction to Enthalpy 0.355489 Eh
Thermal correction to Gibbs Free Energy 0.284346 Eh
Sum of electronic and zero-point Energies -918.252631 Eh
Sum of electronic and thermal Energies -918.232249 Eh
Sum of electronic and thermal Enthalpies -918.231304 Eh
Sum of electronic and thermal Free Energies -918.302448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7704 4.5656 1.4584 5.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7838 -115.7789 -125.7193 -8.2570 -4.9325 -0.0539

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