GENERAL INFO

Title: 000217696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132323
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: -918.458085442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8707 -2.9189 0.8833 3.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9653 -126.0108 -131.3373 1.1557 -5.4300 -5.5152

JOB |

Energies

Energy Value Units
SCF Done: -918.458072311 Eh
Zero-point correction 0.336955 Eh
Thermal correction to Energy 0.354952 Eh
Thermal correction to Enthalpy 0.355896 Eh
Thermal correction to Gibbs Free Energy 0.288177 Eh
Sum of electronic and zero-point Energies -918.121118 Eh
Sum of electronic and thermal Energies -918.103120 Eh
Sum of electronic and thermal Enthalpies -918.102176 Eh
Sum of electronic and thermal Free Energies -918.169895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8832 -2.9094 -0.9023 3.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3382 -126.5763 -130.7079 -0.5111 -6.5721 5.4235

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