GENERAL INFO

Title: 000240904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148313
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: -918.597689107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8930 0.2534 0.0617 4.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7907 -128.7518 -119.8505 11.0031 -2.9464 4.5636

JOB |

Energies

Energy Value Units
SCF Done: -918.597623136 Eh
Zero-point correction 0.338073 Eh
Thermal correction to Energy 0.357008 Eh
Thermal correction to Enthalpy 0.357952 Eh
Thermal correction to Gibbs Free Energy 0.289708 Eh
Sum of electronic and zero-point Energies -918.259550 Eh
Sum of electronic and thermal Energies -918.240615 Eh
Sum of electronic and thermal Enthalpies -918.239671 Eh
Sum of electronic and thermal Free Energies -918.307915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8871 0.3494 0.0440 4.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8054 -128.6631 -119.4757 11.3171 -2.6130 4.0860

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