GENERAL INFO

Title: 000270300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2O
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: -844.576150347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3676 -3.7052 -0.5005 3.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0426 -118.1267 -126.2273 -2.2125 3.9203 1.7149

JOB |

Energies

Energy Value Units
SCF Done: -844.576171565 Eh
Zero-point correction 0.351812 Eh
Thermal correction to Energy 0.371578 Eh
Thermal correction to Enthalpy 0.372522 Eh
Thermal correction to Gibbs Free Energy 0.301863 Eh
Sum of electronic and zero-point Energies -844.224360 Eh
Sum of electronic and thermal Energies -844.204593 Eh
Sum of electronic and thermal Enthalpies -844.203649 Eh
Sum of electronic and thermal Free Energies -844.274309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4545 -3.6974 0.4865 3.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3703 -117.8633 -126.3246 3.5616 3.6686 -1.4916

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