GENERAL INFO

Title: 000036891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 3 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -897.857271039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.3986 3.9755 0.7834 17.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.5608 -88.9453 -117.9836 22.2859 -9.3669 0.9763

JOB |

Energies

Energy Value Units
SCF Done: -897.857267853 Eh
Zero-point correction 0.340977 Eh
Thermal correction to Energy 0.360129 Eh
Thermal correction to Enthalpy 0.361073 Eh
Thermal correction to Gibbs Free Energy 0.288270 Eh
Sum of electronic and zero-point Energies -897.516291 Eh
Sum of electronic and thermal Energies -897.497139 Eh
Sum of electronic and thermal Enthalpies -897.496195 Eh
Sum of electronic and thermal Free Energies -897.568997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.6322 -3.3223 -0.2465 17.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.2794 -90.8373 -117.7768 -17.1882 12.1168 -2.9360

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