GENERAL INFO

Title: 000238047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143938
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: -918.505047532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8618 -2.1641 0.0923 2.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5941 -102.3265 -131.7933 2.9354 -0.8981 -1.2790

JOB |

Energies

Energy Value Units
SCF Done: -918.505055501 Eh
Zero-point correction 0.333849 Eh
Thermal correction to Energy 0.354530 Eh
Thermal correction to Enthalpy 0.355474 Eh
Thermal correction to Gibbs Free Energy 0.282462 Eh
Sum of electronic and zero-point Energies -918.171207 Eh
Sum of electronic and thermal Energies -918.150525 Eh
Sum of electronic and thermal Enthalpies -918.149581 Eh
Sum of electronic and thermal Free Energies -918.222593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9001 -2.1503 0.0057 2.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8591 -101.9358 -131.8716 2.6973 0.0265 -0.0265

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