GENERAL INFO

Title: 000293151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190815
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: -957.759880911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2954 3.0508 -1.7259 6.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1758 -133.4182 -123.6563 18.0008 4.0580 -0.3992

JOB |

Energies

Energy Value Units
SCF Done: -957.759858024 Eh
Zero-point correction 0.358495 Eh
Thermal correction to Energy 0.382202 Eh
Thermal correction to Enthalpy 0.383146 Eh
Thermal correction to Gibbs Free Energy 0.306298 Eh
Sum of electronic and zero-point Energies -957.401363 Eh
Sum of electronic and thermal Energies -957.377656 Eh
Sum of electronic and thermal Enthalpies -957.376712 Eh
Sum of electronic and thermal Free Energies -957.453560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3205 2.7501 -2.1104 6.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0202 -133.3688 -123.8837 18.3657 1.1100 0.8872

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