GENERAL INFO

Title: 000248002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2O2
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: -957.805553911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4015 -2.0128 -2.8390 3.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4948 -123.0933 -130.8049 4.0850 15.9066 -4.2154

JOB |

Energies

Energy Value Units
SCF Done: -957.805569578 Eh
Zero-point correction 0.367248 Eh
Thermal correction to Energy 0.386778 Eh
Thermal correction to Enthalpy 0.387723 Eh
Thermal correction to Gibbs Free Energy 0.319767 Eh
Sum of electronic and zero-point Energies -957.438322 Eh
Sum of electronic and thermal Energies -957.418791 Eh
Sum of electronic and thermal Enthalpies -957.417847 Eh
Sum of electronic and thermal Free Energies -957.485802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3557 1.9629 -2.8797 3.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6356 -122.4419 -131.5178 3.0347 -16.4373 3.4721

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