GENERAL INFO

Title: 000184954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 O 2
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: -919.727167156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0246 -3.5481 2.3704 5.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9297 -130.6951 -121.1120 -10.6999 -8.4076 -6.7826

JOB |

Energies

Energy Value Units
SCF Done: -919.727066899 Eh
Zero-point correction 0.355515 Eh
Thermal correction to Energy 0.376763 Eh
Thermal correction to Enthalpy 0.377707 Eh
Thermal correction to Gibbs Free Energy 0.303616 Eh
Sum of electronic and zero-point Energies -919.371551 Eh
Sum of electronic and thermal Energies -919.350304 Eh
Sum of electronic and thermal Enthalpies -919.349360 Eh
Sum of electronic and thermal Free Energies -919.423451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0162 -3.9712 3.0882 5.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7983 -137.6138 -118.5493 -10.4003 -5.7971 -5.2044

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