GENERAL INFO

Title: 000275931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173069
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: -918.569373164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8905 -0.0443 -3.3332 5.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0393 -122.7030 -116.6054 3.6478 6.1538 -2.9708

JOB |

Energies

Energy Value Units
SCF Done: -918.569378133 Eh
Zero-point correction 0.336005 Eh
Thermal correction to Energy 0.355452 Eh
Thermal correction to Enthalpy 0.356396 Eh
Thermal correction to Gibbs Free Energy 0.286419 Eh
Sum of electronic and zero-point Energies -918.233373 Eh
Sum of electronic and thermal Energies -918.213926 Eh
Sum of electronic and thermal Enthalpies -918.212982 Eh
Sum of electronic and thermal Free Energies -918.282959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7761 -0.6193 3.4057 5.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3636 -121.4767 -117.3370 -4.1066 -6.9630 -2.2724

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